1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

C30H30ClFN6O2 — CID 170280562

About 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 170280562) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 170280562
• Molecular Formula: C30H30ClFN6O2
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3cccnc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C(C)C1
• InChI: InChI=1S/C30H30ClFN6O2/c1-6-24(39)36-14-15-37(18(2)17-36)27-20-16-21(31)25(19-10-7-8-11-22(19)32)34-28(20)38(29(40)35-27)23-12-9-13-33-26(23)30(3,4)5/h6-13,16,18H,1,14-15,17H2,2-5H3
• InChIKey: QVIRBHJBGFEOAW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 170280562) is 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3cccnc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C(C)C1.

What is the InChIKey of 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is QVIRBHJBGFEOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-6-24(39)36-14-15-37(18(2)17-36)27-20-16-21(31)25(19-10-7-8-11-22(19)32)34-28(20)38(29(40)35-27)23-12-9-13-33-26(23)30(3,4)5/h6-13,16,18H,1,14-15,17H2,2-5H3.

What are the key properties of 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 561.06 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 170280562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).