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

C33H34ClFN8O2 — CID 156552153

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

7-(2-amino-6-fluorophenyl)-6-chloro-1-(1,6-dimethyl-4-propan-2-ylbenzimidazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156552153) has the molecular formula C33H34ClFN8O2 and a molecular weight of 629.14 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-1-(1,6-dimethyl-4-propan-2-ylbenzimidazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-6-chloro-1-(1,6-dimethyl-4-propan-2-ylbenzimidazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 156552153
• Molecular Formula: C33H34ClFN8O2
• Molecular Weight: 629.14 g/mol
• Exact Mass: 628.25
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-6-chloro-1-(1,6-dimethyl-4-propan-2-ylbenzimidazol-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(C)cc4c(ncn4C)c3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C33H34ClFN8O2/c1-7-25(44)41-11-12-42(19(5)15-41)31-20-14-21(34)28(27-22(35)9-8-10-23(27)36)38-32(20)43(33(45)39-31)30-18(4)13-24-29(26(30)17(2)3)37-16-40(24)6/h7-10,13-14,16-17,19H,1,11-12,15,36H2,2-6H3/t19-/m0/s1
• InChIKey: LPYHRJNJTUVYOS-IBGZPJMESA-N
• XLogP: 5.36
• TPSA: 115.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.14
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(1,6-dimethyl-4-propan-2-ylbenzimidazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 156552153) is 7-(2-amino-6-fluorophenyl)-6-chloro-1-(1,6-dimethyl-4-propan-2-ylbenzimidazol-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 7-(2-amino-6-fluorophenyl)-6-chloro-1-(1,6-dimethyl-4-propan-2-ylbenzimidazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-6-chloro-1-(1,6-dimethyl-4-propan-2-ylbenzimidazol-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(C)cc4c(ncn4C)c3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is LPYHRJNJTUVYOS-IBGZPJMESA-N. The full InChI is InChI=1S/C33H34ClFN8O2/c1-7-25(44)41-11-12-42(19(5)15-41)31-20-14-21(34)28(27-22(35)9-8-10-23(27)36)38-32(20)43(33(45)39-31)30-18(4)13-24-29(26(30)17(2)3)37-16-40(24)6/h7-10,13-14,16-17,19H,1,11-12,15,36H2,2-6H3/t19-/m0/s1.

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

7-(2-amino-6-fluorophenyl)-6-chloro-1-(1,6-dimethyl-4-propan-2-ylbenzimidazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 629.14 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-6-chloro-1-(1,6-dimethyl-4-propan-2-ylbenzimidazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156552153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).