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

C32H36FN7O3 — CID 172626282

IUPAC(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(OC4CCN(C)CC4)cn3)cn2)n1
InChIInChI=1S/C32H36FN7O3/c1-39-15-11-22(12-16-39)43-23-8-9-26(35-18-23)24-19-36-30(17-27(24)40-14-4-5-21(41)20-40)37-29-10-13-34-32(38-29)31-25(33)6-3-7-28(31)42-2/h3,6-10,13,17-19,21-22,41H,4-5,11-12,14-16,20H2,1-2H3,(H,34,36,37,38)/t21-/m0/s1
InChIKeyROFPFTFXCYARNN-NRFANRHFSA-N
MW585.68 g/mol
LogP4.93
Rot. Bonds8

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

(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol (PubChem CID 172626282) has the molecular formula C32H36FN7O3 and a molecular weight of 585.68 g/mol. Its IUPAC name is (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol
PubChem CID172626282
Molecular FormulaC32H36FN7O3
Molecular Weight585.68 g/mol
Exact Mass585.29
IUPAC Name(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(OC4CCN(C)CC4)cn3)cn2)n1
InChIInChI=1S/C32H36FN7O3/c1-39-15-11-22(12-16-39)43-23-8-9-26(35-18-23)24-19-36-30(17-27(24)40-14-4-5-21(41)20-40)37-29-10-13-34-32(38-29)31-25(33)6-3-7-28(31)42-2/h3,6-10,13,17-19,21-22,41H,4-5,11-12,14-16,20H2,1-2H3,(H,34,36,37,38)/t21-/m0/s1
InChIKeyROFPFTFXCYARNN-NRFANRHFSA-N
XLogP4.93
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol (CID 172626282) is (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(OC4CCN(C)CC4)cn3)cn2)n1.
What is the InChIKey of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol?
The InChIKey is ROFPFTFXCYARNN-NRFANRHFSA-N. The full InChI is InChI=1S/C32H36FN7O3/c1-39-15-11-22(12-16-39)43-23-8-9-26(35-18-23)24-19-36-30(17-27(24)40-14-4-5-21(41)20-40)37-29-10-13-34-32(38-29)31-25(33)6-3-7-28(31)42-2/h3,6-10,13,17-19,21-22,41H,4-5,11-12,14-16,20H2,1-2H3,(H,34,36,37,38)/t21-/m0/s1.
What are the key properties of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol?
(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol has a molecular weight of 585.68 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 172626282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).