6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C30H33ClFN7O2 — CID 146235802

About 6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235802) has the molecular formula C30H33ClFN7O2 and a molecular weight of 578.09 g/mol. Its IUPAC name is 6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235802
• Molecular Formula: C30H33ClFN7O2
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.24
• IUPAC Name: 6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)n[nH]c3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H33ClFN7O2/c1-7-23(40)37-12-13-38(18(6)15-37)28-20-14-21(31)26(19-10-8-9-11-22(19)32)33-29(20)39(30(41)34-28)27-24(16(2)3)35-36-25(27)17(4)5/h7-11,14,16-18H,1,12-13,15H2,2-6H3,(H,35,36)/t18-/m0/s1
• InChIKey: VLWWOGHLOJRUTK-SFHVURJKSA-N
• XLogP: 5.43
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
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-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235802) is 6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)n[nH]c3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is VLWWOGHLOJRUTK-SFHVURJKSA-N. The full InChI is InChI=1S/C30H33ClFN7O2/c1-7-23(40)37-12-13-38(18(6)15-37)28-20-14-21(31)26(19-10-8-9-11-22(19)32)33-29(20)39(30(41)34-28)27-24(16(2)3)35-36-25(27)17(4)5/h7-11,14,16-18H,1,12-13,15H2,2-6H3,(H,35,36)/t18-/m0/s1.

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

6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 578.09 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).