6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C33H40N10O2 — CID 90213085

About 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90213085) has the molecular formula C33H40N10O2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 90213085
• Molecular Formula: C33H40N10O2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.33
• IUPAC Name: 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1nc(C2CCNCC2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(CC(=O)N2CCCC2)c1=O
• InChI: InChI=1S/C33H40N10O2/c1-22-28(20-36-30(38-22)23-8-10-34-11-9-23)27-18-24-19-37-33(39-25-4-6-26(7-5-25)41-16-12-35-13-17-41)40-31(24)43(32(27)45)21-29(44)42-14-2-3-15-42/h4-7,18-20,23,34-35H,2-3,8-17,21H2,1H3,(H,37,39,40)
• InChIKey: YOSGAQQZTDZYHU-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 133.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 90213085) is 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is Cc1nc(C2CCNCC2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(CC(=O)N2CCCC2)c1=O.

What is the InChIKey of 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is YOSGAQQZTDZYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N10O2/c1-22-28(20-36-30(38-22)23-8-10-34-11-9-23)27-18-24-19-37-33(39-25-4-6-26(7-5-25)41-16-12-35-13-17-41)40-31(24)43(32(27)45)21-29(44)42-14-2-3-15-42/h4-7,18-20,23,34-35H,2-3,8-17,21H2,1H3,(H,37,39,40).

What are the key properties of 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 608.75 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methyl-2-piperidin-4-ylpyrimidin-5-yl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90213085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).