6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

C37H46N6O3 — CID 70934333

About 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934333) has the molecular formula C37H46N6O3 and a molecular weight of 622.81 g/mol. Its IUPAC name is 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934333
• Molecular Formula: C37H46N6O3
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.36
• IUPAC Name: 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCC1CCC(c2cnc(-c3cc4cnc(Nc5ccc(OC6CCN(C)CC6)cc5)nc4n(C4CCOC4)c3=O)c(C)c2)CC1
• InChI: InChI=1S/C37H46N6O3/c1-4-25-5-7-26(8-6-25)27-19-24(2)34(38-21-27)33-20-28-22-39-37(41-35(28)43(36(33)44)30-15-18-45-23-30)40-29-9-11-31(12-10-29)46-32-13-16-42(3)17-14-32/h9-12,19-22,25-26,30,32H,4-8,13-18,23H2,1-3H3,(H,39,40,41)
• InChIKey: URVYQDBEHYQMCL-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 70934333) is 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is CCC1CCC(c2cnc(-c3cc4cnc(Nc5ccc(OC6CCN(C)CC6)cc5)nc4n(C4CCOC4)c3=O)c(C)c2)CC1.

What is the InChIKey of 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is URVYQDBEHYQMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O3/c1-4-25-5-7-26(8-6-25)27-19-24(2)34(38-21-27)33-20-28-22-39-37(41-35(28)43(36(33)44)30-15-18-45-23-30)40-29-9-11-31(12-10-29)46-32-13-16-42(3)17-14-32/h9-12,19-22,25-26,30,32H,4-8,13-18,23H2,1-3H3,(H,39,40,41).

What are the key properties of 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?

6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 622.81 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(4-ethylcyclohexyl)-3-methyl-2-pyridinyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).