3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C32H36FN9O2 — CID 118140408

IUPAC3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN1CCCN(Cc2ccc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)cc2O)CC1
InChIInChI=1S/C32H36FN9O2/c1-39-12-5-13-40(17-16-39)20-23-9-8-22(18-27(23)43)30-29(33)32(36-24-6-4-14-41(21-24)28(44)10-11-34)38-31(37-30)25-19-35-42-15-3-2-7-26(25)42/h2-3,7-9,15,18-19,24,43H,4-6,10,12-14,16-17,20-21H2,1H3,(H,36,37,38)/t24-/m1/s1
InChIKeyZNMGUOUOYDBXIV-XMMPIXPASA-N
MW597.70 g/mol
LogP3.76
Rot. Bonds7

About 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140408) has the molecular formula C32H36FN9O2 and a molecular weight of 597.70 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140408
Molecular FormulaC32H36FN9O2
Molecular Weight597.70 g/mol
Exact Mass597.30
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN1CCCN(Cc2ccc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)cc2O)CC1
InChIInChI=1S/C32H36FN9O2/c1-39-12-5-13-40(17-16-39)20-23-9-8-22(18-27(23)43)30-29(33)32(36-24-6-4-14-41(21-24)28(44)10-11-34)38-31(37-30)25-19-35-42-15-3-2-7-26(25)42/h2-3,7-9,15,18-19,24,43H,4-6,10,12-14,16-17,20-21H2,1H3,(H,36,37,38)/t24-/m1/s1
InChIKeyZNMGUOUOYDBXIV-XMMPIXPASA-N
XLogP3.76
TPSA125.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140408) is 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN1CCCN(Cc2ccc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)cc2O)CC1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is ZNMGUOUOYDBXIV-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36FN9O2/c1-39-12-5-13-40(17-16-39)20-23-9-8-22(18-27(23)43)30-29(33)32(36-24-6-4-14-41(21-24)28(44)10-11-34)38-31(37-30)25-19-35-42-15-3-2-7-26(25)42/h2-3,7-9,15,18-19,24,43H,4-6,10,12-14,16-17,20-21H2,1H3,(H,36,37,38)/t24-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 597.70 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).