(3R,4R)-N,4-dimethyl-1-(pyrrolidine-1-carbonyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine hydrate

• ChemBase ID: 154737
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: C[C@@H]1CCN(C[C@@H]1N(C)c1c2cc[nH]c2ncn1)C(=O)N1CCCC1.O
• Canonical SMILES: C[C@@H]1CCN(C[C@@H]1N(c1ncnc2c1cc[nH]2)C)C(=O)N1CCCC1.O
• InChI: InChI=1S/C18H26N6O.H2O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17;/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21);1H2/t13-,15+;/m1./s1
• InChIKey: VZUKSTKLTSSYKP-PBCQUBLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N,4-dimethyl-1-(pyrrolidine-1-carbonyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine hydrate
• IUPAC Traditional name: (3R,4R)-N,4-dimethyl-1-(pyrrolidine-1-carbonyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine hydrate
• Synonyms: {(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-pyrrolidin-1-yl-methanone hydrate; PF-956980 hydrate

Database IDs

• MDL Number: MFCD18452852
• PubChem SID: 162248875
• PubChem CID: 71311955

CALCULATED PROPERTIES

• Acid pKa: 13.562086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.319262
• LogD (pH = 7.4): 1.6223351
• Log P: 1.8141412
• Molar Refractivity: 98.4877 cm^3
• Polarizability: 37.20898 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥50 mg/mL
• Apperance: white to off-white powder
• Optical Rotation: [α]/D +33 to +40°, c = 0.5 in methanol

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H26N6O · xH2O

DETAILS

Sigma Aldrich - PZ0151

Biochem/physiol Actions
PF-956980 is a FGF1 receptor antagonist; PDGF receptor modulator; Flt3 tyrosine kinase modulator; and VEGF antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.