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

C31H34FN9O2 — CID 118140355

IUPAC3-[(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
InChIInChI=1S/C31H34FN9O2/c1-43-24-9-7-22(8-10-24)20-38-15-17-39(18-16-38)31-28(32)30(35-23-5-4-13-40(21-23)27(42)11-12-33)36-29(37-31)25-19-34-41-14-3-2-6-26(25)41/h2-3,6-10,14,19,23H,4-5,11,13,15-18,20-21H2,1H3,(H,35,36,37)/t23-/m1/s1
InChIKeyDWMUNCJYMGUCLO-HSZRJFAPSA-N
MW583.67 g/mol
LogP3.58
Rot. Bonds8

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

3-[(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140355) has the molecular formula C31H34FN9O2 and a molecular weight of 583.67 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-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-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140355
Molecular FormulaC31H34FN9O2
Molecular Weight583.67 g/mol
Exact Mass583.28
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
InChIInChI=1S/C31H34FN9O2/c1-43-24-9-7-22(8-10-24)20-38-15-17-39(18-16-38)31-28(32)30(35-23-5-4-13-40(21-23)27(42)11-12-33)36-29(37-31)25-19-34-41-14-3-2-6-26(25)41/h2-3,6-10,14,19,23H,4-5,11,13,15-18,20-21H2,1H3,(H,35,36,37)/t23-/m1/s1
InChIKeyDWMUNCJYMGUCLO-HSZRJFAPSA-N
XLogP3.58
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-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-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140355) is 3-[(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-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-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-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-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is COc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is DWMUNCJYMGUCLO-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H34FN9O2/c1-43-24-9-7-22(8-10-24)20-38-15-17-39(18-16-38)31-28(32)30(35-23-5-4-13-40(21-23)27(42)11-12-33)36-29(37-31)25-19-34-41-14-3-2-6-26(25)41/h2-3,6-10,14,19,23H,4-5,11,13,15-18,20-21H2,1H3,(H,35,36,37)/t23-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 583.67 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).