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

C33H31ClF2N8O2 — CID 156552154

IUPAC7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(F)cc4c(ncn4C)c3C3CC3)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H31ClF2N8O2/c1-5-25(45)42-13-17(3)43(14-16(42)2)31-19-11-20(34)28(27-21(35)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/h5-8,11-12,15-18H,1,9-10,13-14,37H2,2-4H3/t16-,17+/m1/s1
InChIKeyJEKPGJJLTSXOFS-SJORKVTESA-N
MW645.11 g/mol
LogP5.34
Rot. Bonds5

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

7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156552154) has the molecular formula C33H31ClF2N8O2 and a molecular weight of 645.11 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID156552154
Molecular FormulaC33H31ClF2N8O2
Molecular Weight645.11 g/mol
Exact Mass644.22
IUPAC Name7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(F)cc4c(ncn4C)c3C3CC3)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H31ClF2N8O2/c1-5-25(45)42-13-17(3)43(14-16(42)2)31-19-11-20(34)28(27-21(35)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/h5-8,11-12,15-18H,1,9-10,13-14,37H2,2-4H3/t16-,17+/m1/s1
InChIKeyJEKPGJJLTSXOFS-SJORKVTESA-N
XLogP5.34
TPSA115.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.11
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-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-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 156552154) is 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-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-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-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-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(F)cc4c(ncn4C)c3C3CC3)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is JEKPGJJLTSXOFS-SJORKVTESA-N. The full InChI is InChI=1S/C33H31ClF2N8O2/c1-5-25(45)42-13-17(3)43(14-16(42)2)31-19-11-20(34)28(27-21(35)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/h5-8,11-12,15-18H,1,9-10,13-14,37H2,2-4H3/t16-,17+/m1/s1.
What are the key properties of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 645.11 g/mol, XLogP of 5.34, 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-(4-cyclopropyl-6-fluoro-1-methylbenzimidazol-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156552154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).