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

C32H37FN8O2 — CID 172626849

IUPAC(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(CN4CCN(C)CC4)nc3)cn2)n1
InChIInChI=1S/C32H37FN8O2/c1-39-13-15-40(16-14-39)20-23-9-8-22(18-35-23)25-19-36-30(17-27(25)41-12-4-5-24(42)21-41)37-29-10-11-34-32(38-29)31-26(33)6-3-7-28(31)43-2/h3,6-11,17-19,24,42H,4-5,12-16,20-21H2,1-2H3,(H,34,36,37,38)/t24-/m0/s1
InChIKeyPORZUZTYGQFQDX-DEOSSOPVSA-N
MW584.70 g/mol
LogP4.20
Rot. Bonds8

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

(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol (PubChem CID 172626849) has the molecular formula C32H37FN8O2 and a molecular weight of 584.70 g/mol. Its IUPAC name is (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol
PubChem CID172626849
Molecular FormulaC32H37FN8O2
Molecular Weight584.70 g/mol
Exact Mass584.30
IUPAC Name(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(CN4CCN(C)CC4)nc3)cn2)n1
InChIInChI=1S/C32H37FN8O2/c1-39-13-15-40(16-14-39)20-23-9-8-22(18-35-23)25-19-36-30(17-27(25)41-12-4-5-24(42)21-41)37-29-10-11-34-32(38-29)31-26(33)6-3-7-28(31)43-2/h3,6-11,17-19,24,42H,4-5,12-16,20-21H2,1-2H3,(H,34,36,37,38)/t24-/m0/s1
InChIKeyPORZUZTYGQFQDX-DEOSSOPVSA-N
XLogP4.20
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-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-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol (CID 172626849) is (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-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-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(CN4CCN(C)CC4)nc3)cn2)n1.
What is the InChIKey of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol?
The InChIKey is PORZUZTYGQFQDX-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H37FN8O2/c1-39-13-15-40(16-14-39)20-23-9-8-22(18-35-23)25-19-36-30(17-27(25)41-12-4-5-24(42)21-41)37-29-10-11-34-32(38-29)31-26(33)6-3-7-28(31)43-2/h3,6-11,17-19,24,42H,4-5,12-16,20-21H2,1-2H3,(H,34,36,37,38)/t24-/m0/s1.
What are the key properties of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol?
(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol has a molecular weight of 584.70 g/mol, XLogP of 4.20, 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-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 172626849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).