8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one

C30H29FN8OS — CID 54754605

About 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one

8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54754605) has the molecular formula C30H29FN8OS and a molecular weight of 568.68 g/mol. Its IUPAC name is 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 54754605
• Molecular Formula: C30H29FN8OS
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.22
• IUPAC Name: 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1scnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccncc2C2CC2)c1=O
• InChI: InChI=1S/C30H29FN8OS/c1-18-27(35-17-41-18)23-12-21-14-34-30(36-22-4-5-26(25(31)13-22)38-10-8-32-9-11-38)37-28(21)39(29(23)40)16-20-6-7-33-15-24(20)19-2-3-19/h4-7,12-15,17,19,32H,2-3,8-11,16H2,1H3,(H,34,36,37)
• InChIKey: PMKHBBOYPQPGNC-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 54754605) is 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1scnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccncc2C2CC2)c1=O.

What is the InChIKey of 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PMKHBBOYPQPGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8OS/c1-18-27(35-17-41-18)23-12-21-14-34-30(36-22-4-5-26(25(31)13-22)38-10-8-32-9-11-38)37-28(21)39(29(23)40)16-20-6-7-33-15-24(20)19-2-3-19/h4-7,12-15,17,19,32H,2-3,8-11,16H2,1H3,(H,34,36,37).

What are the key properties of 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?

8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 568.68 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54754605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).