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

C30H31ClFN7O2 — CID 146981543

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146981543) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146981543
• Molecular Formula: C30H31ClFN7O2
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.22
• IUPAC Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C30H31ClFN7O2/c1-7-24(40)37-13-18(5)38(14-17(37)4)28-21-12-22(31)26(20-10-8-9-11-23(20)32)35-29(21)39(30(41)36-28)27-19(6)33-15-34-25(27)16(2)3/h7-12,15-18H,1,13-14H2,2-6H3/t17-,18+/m1/s1
• InChIKey: AOKCROVTYSPCMS-MSOLQXFVSA-N
• XLogP: 5.07
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.08
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
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-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146981543) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is AOKCROVTYSPCMS-MSOLQXFVSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-7-24(40)37-13-18(5)38(14-17(37)4)28-21-12-22(31)26(20-10-8-9-11-23(20)32)35-29(21)39(30(41)36-28)27-19(6)33-15-34-25(27)16(2)3/h7-12,15-18H,1,13-14H2,2-6H3/t17-,18+/m1/s1.

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 576.08 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146981543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).