2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile

C31H34FN9O2 — CID 172626774

IUPAC2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile
SMILESCOc1cccc(F)c1-c1nc(Nc2ncc(-c3cnn(C4CCN(C)CC4)c3)c(N3CCC[C@H](O)C3)n2)ccc1C#N
InChIInChI=1S/C31H34FN9O2/c1-39-13-10-22(11-14-39)41-18-21(16-35-41)24-17-34-31(38-30(24)40-12-4-5-23(42)19-40)37-27-9-8-20(15-33)29(36-27)28-25(32)6-3-7-26(28)43-2/h3,6-9,16-18,22-23,42H,4-5,10-14,19H2,1-2H3,(H,34,36,37,38)/t23-/m0/s1
InChIKeyRTDSNMPOYBXOER-QHCPKHFHSA-N
MW583.67 g/mol
LogP4.39
Rot. Bonds7

About 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile

2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile (PubChem CID 172626774) has the molecular formula C31H34FN9O2 and a molecular weight of 583.67 g/mol. Its IUPAC name is 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile
PubChem CID172626774
Molecular FormulaC31H34FN9O2
Molecular Weight583.67 g/mol
Exact Mass583.28
IUPAC Name2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile
SMILESCOc1cccc(F)c1-c1nc(Nc2ncc(-c3cnn(C4CCN(C)CC4)c3)c(N3CCC[C@H](O)C3)n2)ccc1C#N
InChIInChI=1S/C31H34FN9O2/c1-39-13-10-22(11-14-39)41-18-21(16-35-41)24-17-34-31(38-30(24)40-12-4-5-23(42)19-40)37-27-9-8-20(15-33)29(36-27)28-25(32)6-3-7-26(28)43-2/h3,6-9,16-18,22-23,42H,4-5,10-14,19H2,1-2H3,(H,34,36,37,38)/t23-/m0/s1
InChIKeyRTDSNMPOYBXOER-QHCPKHFHSA-N
XLogP4.39
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile (CID 172626774) is 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile is COc1cccc(F)c1-c1nc(Nc2ncc(-c3cnn(C4CCN(C)CC4)c3)c(N3CCC[C@H](O)C3)n2)ccc1C#N.
What is the InChIKey of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile?
The InChIKey is RTDSNMPOYBXOER-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H34FN9O2/c1-39-13-10-22(11-14-39)41-18-21(16-35-41)24-17-34-31(38-30(24)40-12-4-5-23(42)19-40)37-27-9-8-20(15-33)29(36-27)28-25(32)6-3-7-26(28)43-2/h3,6-9,16-18,22-23,42H,4-5,10-14,19H2,1-2H3,(H,34,36,37,38)/t23-/m0/s1.
What are the key properties of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile?
2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile has a molecular weight of 583.67 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-hydroxypiperidin-1-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 172626774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).