2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one

C35H38N8O3 — CID 71249790

About 2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one

2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249790) has the molecular formula C35H38N8O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 71249790
• Molecular Formula: C35H38N8O3
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.31
• IUPAC Name: 2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCCC(Oc2ccc(Nc3ncc4cc(-c5ccc(-c6ccncc6)nc5)c(=O)n(CCN5CCOCC5)c4n3)cc2)C1
• InChI: InChI=1S/C35H38N8O3/c1-41-14-2-3-30(24-41)46-29-7-5-28(6-8-29)39-35-38-23-27-21-31(26-4-9-32(37-22-26)25-10-12-36-13-11-25)34(44)43(33(27)40-35)16-15-42-17-19-45-20-18-42/h4-13,21-23,30H,2-3,14-20,24H2,1H3,(H,38,39,40)
• InChIKey: VTMLBBNHYKAJHL-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one (CID 71249790) is 2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one is CN1CCCC(Oc2ccc(Nc3ncc4cc(-c5ccc(-c6ccncc6)nc5)c(=O)n(CCN5CCOCC5)c4n3)cc2)C1.

What is the InChIKey of 2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VTMLBBNHYKAJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O3/c1-41-14-2-3-30(24-41)46-29-7-5-28(6-8-29)39-35-38-23-27-21-31(26-4-9-32(37-22-26)25-10-12-36-13-11-25)34(44)43(33(27)40-35)16-15-42-17-19-45-20-18-42/h4-13,21-23,30H,2-3,14-20,24H2,1H3,(H,38,39,40).

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

2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 618.74 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)-6-(6-pyridin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).