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

C27H27FN8O2 — CID 118140473

IUPAC3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-(methylaminomethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCNCc1ccc(-c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)cc1O
InChIInChI=1S/C27H27FN8O2/c1-30-14-18-8-7-17(13-22(18)37)25-24(28)27(32-19-5-4-11-35(16-19)23(38)9-10-29)34-26(33-25)20-15-31-36-12-3-2-6-21(20)36/h2-3,6-8,12-13,15,19,30,37H,4-5,9,11,14,16H2,1H3,(H,32,33,34)/t19-/m1/s1
InChIKeyBNSDCYJFRRHRFK-LJQANCHMSA-N
MW514.57 g/mol
LogP3.34
Rot. Bonds7

About 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-(methylaminomethyl)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-(methylaminomethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140473) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-(methylaminomethyl)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-(methylaminomethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140473
Molecular FormulaC27H27FN8O2
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-(methylaminomethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCNCc1ccc(-c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)cc1O
InChIInChI=1S/C27H27FN8O2/c1-30-14-18-8-7-17(13-22(18)37)25-24(28)27(32-19-5-4-11-35(16-19)23(38)9-10-29)34-26(33-25)20-15-31-36-12-3-2-6-21(20)36/h2-3,6-8,12-13,15,19,30,37H,4-5,9,11,14,16H2,1H3,(H,32,33,34)/t19-/m1/s1
InChIKeyBNSDCYJFRRHRFK-LJQANCHMSA-N
XLogP3.34
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-(methylaminomethyl)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-(methylaminomethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140473) is 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-(methylaminomethyl)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-(methylaminomethyl)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-(methylaminomethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CNCc1ccc(-c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)cc1O.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-(methylaminomethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is BNSDCYJFRRHRFK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-30-14-18-8-7-17(13-22(18)37)25-24(28)27(32-19-5-4-11-35(16-19)23(38)9-10-29)34-26(33-25)20-15-31-36-12-3-2-6-21(20)36/h2-3,6-8,12-13,15,19,30,37H,4-5,9,11,14,16H2,1H3,(H,32,33,34)/t19-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-(methylaminomethyl)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-(methylaminomethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 514.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-(methylaminomethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).