6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

C30H30ClFN6O2 — CID 157273731

About 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 157273731) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 157273731
• Molecular Formula: C30H30ClFN6O2
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.21
• IUPAC Name: 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ncc(C)cc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H30ClFN6O2/c1-6-25(39)36-11-12-37(19(5)16-36)28-21-14-22(31)26(27-23(32)13-18(4)15-33-27)34-29(21)38(30(40)35-28)24-10-8-7-9-20(24)17(2)3/h6-10,13-15,17,19H,1,11-12,16H2,2-5H3/t19-/m0/s1
• InChIKey: XGQZTRHBYNLNIR-IBGZPJMESA-N
• XLogP: 5.29
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	5.29
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 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 157273731) is 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ncc(C)cc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is XGQZTRHBYNLNIR-IBGZPJMESA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-6-25(39)36-11-12-37(19(5)16-36)28-21-14-22(31)26(27-23(32)13-18(4)15-33-27)34-29(21)38(30(40)35-28)24-10-8-7-9-20(24)17(2)3/h6-10,13-15,17,19H,1,11-12,16H2,2-5H3/t19-/m0/s1.

What are the key properties of 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 561.06 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 157273731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).