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

C29H29ClFN7O3 — CID 146235354

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

6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235354) has the molecular formula C29H29ClFN7O3 and a molecular weight of 578.05 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235354
• Molecular Formula: C29H29ClFN7O3
• Molecular Weight: 578.05 g/mol
• Exact Mass: 577.20
• IUPAC Name: 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-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(CCC)ncnc3OC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C29H29ClFN7O3/c1-5-9-22-25(28(41-4)33-16-32-22)38-27-19(14-20(30)24(34-27)18-10-7-8-11-21(18)31)26(35-29(38)40)37-13-12-36(15-17(37)3)23(39)6-2/h6-8,10-11,14,16-17H,2,5,9,12-13,15H2,1,3-4H3/t17-/m0/s1
• InChIKey: ZGHALZNZHWULLY-KRWDZBQOSA-N
• XLogP: 4.21
• TPSA: 106.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.05
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-1-(4-methoxy-6-propylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235354) is 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-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-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-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(CCC)ncnc3OC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is ZGHALZNZHWULLY-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H29ClFN7O3/c1-5-9-22-25(28(41-4)33-16-32-22)38-27-19(14-20(30)24(34-27)18-10-7-8-11-21(18)31)26(35-29(38)40)37-13-12-36(15-17(37)3)23(39)6-2/h6-8,10-11,14,16-17H,2,5,9,12-13,15H2,1,3-4H3/t17-/m0/s1.

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

6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 578.05 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).