6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C29H26ClFN8O — CID 51357872

About 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 51357872) has the molecular formula C29H26ClFN8O and a molecular weight of 557.03 g/mol. Its IUPAC name is 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 51357872
• Molecular Formula: C29H26ClFN8O
• Molecular Weight: 557.03 g/mol
• Exact Mass: 556.19
• IUPAC Name: 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cncnc3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
• InChI: InChI=1S/C29H26ClFN8O/c1-2-39-27-19(11-23(28(39)40)22-5-3-18(12-24(22)30)20-14-33-17-34-15-20)16-35-29(37-27)36-21-4-6-26(25(31)13-21)38-9-7-32-8-10-38/h3-6,11-17,32H,2,7-10H2,1H3,(H,35,36,37)
• InChIKey: QSNFFVCAZCHQRY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.03
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 51357872) is 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cncnc3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.

What is the InChIKey of 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QSNFFVCAZCHQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN8O/c1-2-39-27-19(11-23(28(39)40)22-5-3-18(12-24(22)30)20-14-33-17-34-15-20)16-35-29(37-27)36-21-4-6-26(25(31)13-21)38-9-7-32-8-10-38/h3-6,11-17,32H,2,7-10H2,1H3,(H,35,36,37).

What are the key properties of 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 557.03 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 51357872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).