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

C28H29ClFN7O2 — CID 146254367

About 6-chloro-1-(3,5-diethyl-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-diethyl-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 146254367) has the molecular formula C28H29ClFN7O2 and a molecular weight of 550.04 g/mol. Its IUPAC name is 6-chloro-1-(3,5-diethyl-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-diethyl-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: 146254367
• Molecular Formula: C28H29ClFN7O2
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.21
• IUPAC Name: 6-chloro-1-(3,5-diethyl-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(CC)n[nH]c3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C28H29ClFN7O2/c1-5-21-25(22(6-2)34-33-21)37-27-18(14-19(29)24(31-27)17-10-8-9-11-20(17)30)26(32-28(37)39)36-13-12-35(15-16(36)4)23(38)7-3/h7-11,14,16H,3,5-6,12-13,15H2,1-2,4H3,(H,33,34)/t16-/m0/s1
• InChIKey: BXHHYBMKFNQYOS-INIZCTEOSA-N
• XLogP: 4.31
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	4.31
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-diethyl-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-diethyl-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 146254367) is 6-chloro-1-(3,5-diethyl-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-diethyl-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-diethyl-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(CC)n[nH]c3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-1-(3,5-diethyl-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 BXHHYBMKFNQYOS-INIZCTEOSA-N. The full InChI is InChI=1S/C28H29ClFN7O2/c1-5-21-25(22(6-2)34-33-21)37-27-18(14-19(29)24(31-27)17-10-8-9-11-20(17)30)26(32-28(37)39)36-13-12-35(15-16(36)4)23(38)7-3/h7-11,14,16H,3,5-6,12-13,15H2,1-2,4H3,(H,33,34)/t16-/m0/s1.

What are the key properties of 6-chloro-1-(3,5-diethyl-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-diethyl-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 550.04 g/mol, XLogP of 4.31, 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-diethyl-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 146254367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).