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

C28H27ClFN7O3 — CID 146235174

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

6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235174) has the molecular formula C28H27ClFN7O3 and a molecular weight of 564.02 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235174
• Molecular Formula: C28H27ClFN7O3
• Molecular Weight: 564.02 g/mol
• Exact Mass: 563.18
• IUPAC Name: 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)nc[nH]c3=O)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C28H27ClFN7O3/c1-5-21(38)35-10-11-36(16(4)13-35)25-18-12-19(29)23(17-8-6-7-9-20(17)30)33-26(18)37(28(40)34-25)24-22(15(2)3)31-14-32-27(24)39/h5-9,12,14-16H,1,10-11,13H2,2-4H3,(H,31,32,39)/t16-/m0/s1
• InChIKey: ZABMPUQAJYLLOG-INIZCTEOSA-N
• XLogP: 3.67
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.02
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146235174) is 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)nc[nH]c3=O)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is ZABMPUQAJYLLOG-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27ClFN7O3/c1-5-21(38)35-10-11-36(16(4)13-35)25-18-12-19(29)23(17-8-6-7-9-20(17)30)33-26(18)37(28(40)34-25)24-22(15(2)3)31-14-32-27(24)39/h5-9,12,14-16H,1,10-11,13H2,2-4H3,(H,31,32,39)/t16-/m0/s1.

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

6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 564.02 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).