7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one)

C99H99Cl2F5N24O6 — CID 163630773

About 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one)

7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one) (PubChem CID 163630773) has the molecular formula C99H99Cl2F5N24O6 and a molecular weight of 1886.94 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one).

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one)
• PubChem CID: 163630773
• Molecular Formula: C99H99Cl2F5N24O6
• Molecular Weight: 1886.94 g/mol
• Exact Mass: 1884.75
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one)
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc4c(ncn4C)c3C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc4c(ncn4C)c3C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(F)cc4c(ncn4C)c3C3CC3)c3nc(-c4c(N)cccc4F)c(F)cc23)C[C@H]1C
• InChI: InChI=1S/2C33H34ClFN8O2.C33H31F3N8O2/c2*1-8-25(44)41-14-19(5)42(15-18(41)4)30-22-13-23(34)28(21-11-9-10-12-24(21)35)38-31(22)43(33(45)39-30)29-20(6)27-32(40(7)16-36-27)37-26(29)17(2)3;1-5-25(45)42-13-17(3)43(14-16(42)2)31-19-11-21(35)28(27-20(34)7-6-8-23(27)37)39-32(19)44(33(46)40-31)30-22(36)12-24-29(38-15-41(24)4)26(30)18-9-10-18/h2*8-13,16-19H,1,14-15H2,2-7H3;5-8,11-12,15-18H,1,9-10,13-14,37H2,2-4H3/t2*18-,19+;16-,17+/m111/s1
• InChIKey: HVWCBLBTISGQRC-AFOHPVHASA-N
• XLogP: 15.95
• TPSA: 319.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.94
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

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)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one)?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one) (CID 163630773) is 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one).

What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one)?

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one) is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc4c(ncn4C)c3C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc4c(ncn4C)c3C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(F)cc4c(ncn4C)c3C3CC3)c3nc(-c4c(N)cccc4F)c(F)cc23)C[C@H]1C.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one)?

The InChIKey is HVWCBLBTISGQRC-AFOHPVHASA-N. The full InChI is InChI=1S/2C33H34ClFN8O2.C33H31F3N8O2/c2*1-8-25(44)41-14-19(5)42(15-18(41)4)30-22-13-23(34)28(21-11-9-10-12-24(21)35)38-31(22)43(33(45)39-30)29-20(6)27-32(40(7)16-36-27)37-26(29)17(2)3;1-5-25(45)42-13-17(3)43(14-16(42)2)31-19-11-21(35)28(27-20(34)7-6-8-23(27)37)39-32(19)44(33(46)40-31)30-22(36)12-24-29(38-15-41(24)4)26(30)18-9-10-18/h2*8-13,16-19H,1,14-15H2,2-7H3;5-8,11-12,15-18H,1,9-10,13-14,37H2,2-4H3/t2*18-,19+;16-,17+/m111/s1.

What are the key properties of 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one)?

7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one) has a molecular weight of 1886.94 g/mol, XLogP of 15.95, 15 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;bis(6-chloro-1-(3,7-dimethyl-5-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one) is sourced from PubChem (CID 163630773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).