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

C29H29ClFN7O3 — CID 146235351

About 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235351) 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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235351
• Molecular Formula: C29H29ClFN7O3
• Molecular Weight: 578.05 g/mol
• Exact Mass: 577.20
• IUPAC Name: 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propan-2-ylpyrimidin-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(OC)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C29H29ClFN7O3/c1-6-22(39)36-11-12-37(17(4)14-36)26-19-13-20(30)24(18-9-7-8-10-21(18)31)34-27(19)38(29(40)35-26)25-23(16(2)3)32-15-33-28(25)41-5/h6-10,13,15-17H,1,11-12,14H2,2-5H3/t17-/m0/s1
• InChIKey: BBCRPOHYBFGLKT-KRWDZBQOSA-N
• XLogP: 4.39
• TPSA: 106.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.05
LogP ≤ 5	4.39
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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235351) is 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-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(OC)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

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

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

What are the key properties of 6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-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 4.39, 6 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-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).