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

C32H37N7O4 — CID 71250924

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

[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 71250924) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is [4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
• PubChem CID: 71250924
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: [4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
• SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N(C)C4CCN(C(=O)c5ccccn5)CC4)nc3n2)cc1CO
• InChI: InChI=1S/C32H37N7O4/c1-21-20-43-17-16-39(21)30-25-8-9-26(22-7-10-28(42-3)23(18-22)19-40)34-29(25)35-32(36-30)37(2)24-11-14-38(15-12-24)31(41)27-6-4-5-13-33-27/h4-10,13,18,21,24,40H,11-12,14-17,19-20H2,1-3H3/t21-/m0/s1
• InChIKey: KQUZDRRTOLUAAG-NRFANRHFSA-N
• XLogP: 3.55
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone (CID 71250924) is [4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone.

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

The canonical SMILES for [4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N(C)C4CCN(C(=O)c5ccccn5)CC4)nc3n2)cc1CO.

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

The InChIKey is KQUZDRRTOLUAAG-NRFANRHFSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-21-20-43-17-16-39(21)30-25-8-9-26(22-7-10-28(42-3)23(18-22)19-40)34-29(25)35-32(36-30)37(2)24-11-14-38(15-12-24)31(41)27-6-4-5-13-33-27/h4-10,13,18,21,24,40H,11-12,14-17,19-20H2,1-3H3/t21-/m0/s1.

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

[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 583.69 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 71250924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).