3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one

C28H36N6O4 — CID 163836209

About 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one

3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one (PubChem CID 163836209) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one.

Molecular Properties

• Compound Name: 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one
• PubChem CID: 163836209
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one
• SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N(C)C4CCCCN(C)C4=O)nc3n2)cc1CO
• InChI: InChI=1S/C28H36N6O4/c1-18-17-38-14-13-34(18)26-21-9-10-22(19-8-11-24(37-4)20(15-19)16-35)29-25(21)30-28(31-26)33(3)23-7-5-6-12-32(2)27(23)36/h8-11,15,18,23,35H,5-7,12-14,16-17H2,1-4H3/t18-,23?/m0/s1
• InChIKey: OHYKFXMCTDPNFP-XNUZUHMRSA-N
• XLogP: 2.86
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one?

The IUPAC name of 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one (CID 163836209) is 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one.

What is the SMILES notation for 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one?

The canonical SMILES for 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N(C)C4CCCCN(C)C4=O)nc3n2)cc1CO.

What is the InChIKey of 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one?

The InChIKey is OHYKFXMCTDPNFP-XNUZUHMRSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-18-17-38-14-13-34(18)26-21-9-10-22(19-8-11-24(37-4)20(15-19)16-35)29-25(21)30-28(31-26)33(3)23-7-5-6-12-32(2)27(23)36/h8-11,15,18,23,35H,5-7,12-14,16-17H2,1-4H3/t18-,23?/m0/s1.

What are the key properties of 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one?

3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one has a molecular weight of 520.63 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one is sourced from PubChem (CID 163836209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).