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

C32H37FN8O2 — CID 172626272

IUPAC(3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(CN4CCC(N)CC4)nc3)cn2)n1
InChIInChI=1S/C32H37FN8O2/c1-43-28-6-2-5-26(33)31(28)32-35-12-9-29(39-32)38-30-16-27(41-13-3-4-24(42)20-41)25(18-37-30)21-7-8-23(36-17-21)19-40-14-10-22(34)11-15-40/h2,5-9,12,16-18,22,24,42H,3-4,10-11,13-15,19-20,34H2,1H3,(H,35,37,38,39)/t24-/m0/s1
InChIKeyBCIQOEZBJVPXKK-DEOSSOPVSA-N
MW584.70 g/mol
LogP4.38
Rot. Bonds8

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

(3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol (PubChem CID 172626272) has the molecular formula C32H37FN8O2 and a molecular weight of 584.70 g/mol. Its IUPAC name is (3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol
PubChem CID172626272
Molecular FormulaC32H37FN8O2
Molecular Weight584.70 g/mol
Exact Mass584.30
IUPAC Name(3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(CN4CCC(N)CC4)nc3)cn2)n1
InChIInChI=1S/C32H37FN8O2/c1-43-28-6-2-5-26(33)31(28)32-35-12-9-29(39-32)38-30-16-27(41-13-3-4-24(42)20-41)25(18-37-30)21-7-8-23(36-17-21)19-40-14-10-22(34)11-15-40/h2,5-9,12,16-18,22,24,42H,3-4,10-11,13-15,19-20,34H2,1H3,(H,35,37,38,39)/t24-/m0/s1
InChIKeyBCIQOEZBJVPXKK-DEOSSOPVSA-N
XLogP4.38
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol (CID 172626272) is (3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(CN4CCC(N)CC4)nc3)cn2)n1.
What is the InChIKey of (3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol?
The InChIKey is BCIQOEZBJVPXKK-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H37FN8O2/c1-43-28-6-2-5-26(33)31(28)32-35-12-9-29(39-32)38-30-16-27(41-13-3-4-24(42)20-41)25(18-37-30)21-7-8-23(36-17-21)19-40-14-10-22(34)11-15-40/h2,5-9,12,16-18,22,24,42H,3-4,10-11,13-15,19-20,34H2,1H3,(H,35,37,38,39)/t24-/m0/s1.
What are the key properties of (3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol?
(3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol has a molecular weight of 584.70 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]-2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 172626272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).