1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol

C32H36FN7O3 — CID 172626916

IUPAC1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(CN4CCCC(O)C4)nc3)cn2)n1
InChIInChI=1S/C32H36FN7O3/c1-43-28-8-2-7-26(33)31(28)32-34-12-11-29(38-32)37-30-15-27(40-14-4-6-24(42)20-40)25(17-36-30)21-9-10-22(35-16-21)18-39-13-3-5-23(41)19-39/h2,7-12,15-17,23-24,41-42H,3-6,13-14,18-20H2,1H3,(H,34,36,37,38)/t23?,24-/m0/s1
InChIKeyOFKIJYVECLENIE-CGAIIQECSA-N
MW585.68 g/mol
LogP4.41
Rot. Bonds8

About 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol

1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol (PubChem CID 172626916) has the molecular formula C32H36FN7O3 and a molecular weight of 585.68 g/mol. Its IUPAC name is 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol
PubChem CID172626916
Molecular FormulaC32H36FN7O3
Molecular Weight585.68 g/mol
Exact Mass585.29
IUPAC Name1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(CN4CCCC(O)C4)nc3)cn2)n1
InChIInChI=1S/C32H36FN7O3/c1-43-28-8-2-7-26(33)31(28)32-34-12-11-29(38-32)37-30-15-27(40-14-4-6-24(42)20-40)25(17-36-30)21-9-10-22(35-16-21)18-39-13-3-5-23(41)19-39/h2,7-12,15-17,23-24,41-42H,3-6,13-14,18-20H2,1H3,(H,34,36,37,38)/t23?,24-/m0/s1
InChIKeyOFKIJYVECLENIE-CGAIIQECSA-N
XLogP4.41
TPSA119.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol?
The IUPAC name of 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol (CID 172626916) is 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol.
What is the SMILES notation for 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol?
The canonical SMILES for 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(CN4CCCC(O)C4)nc3)cn2)n1.
What is the InChIKey of 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol?
The InChIKey is OFKIJYVECLENIE-CGAIIQECSA-N. The full InChI is InChI=1S/C32H36FN7O3/c1-43-28-8-2-7-26(33)31(28)32-34-12-11-29(38-32)37-30-15-27(40-14-4-6-24(42)20-40)25(17-36-30)21-9-10-22(35-16-21)18-39-13-3-5-23(41)19-39/h2,7-12,15-17,23-24,41-42H,3-6,13-14,18-20H2,1H3,(H,34,36,37,38)/t23?,24-/m0/s1.
What are the key properties of 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol?
1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol has a molecular weight of 585.68 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-2-pyridinyl]methyl]piperidin-3-ol is sourced from PubChem (CID 172626916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).