2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

C30H26FN7O4 — CID 118414547

IUPAC2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2nc3cc(-c4nc(N[C@H]5CCNC5=O)cc(C(N)=O)n4)ccc3n2-c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C30H26FN7O4/c1-41-19-8-9-20(25(14-19)42-2)29-36-22-13-16(3-10-24(22)38(29)18-6-4-17(31)5-7-18)28-35-23(27(32)39)15-26(37-28)34-21-11-12-33-30(21)40/h3-10,13-15,21H,11-12H2,1-2H3,(H2,32,39)(H,33,40)(H,34,35,37)/t21-/m0/s1
InChIKeyUUMNINXNEVQBQI-NRFANRHFSA-N
MW567.58 g/mol
LogP3.71
Rot. Bonds8

About 2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 118414547) has the molecular formula C30H26FN7O4 and a molecular weight of 567.58 g/mol. Its IUPAC name is 2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID118414547
Molecular FormulaC30H26FN7O4
Molecular Weight567.58 g/mol
Exact Mass567.20
IUPAC Name2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2nc3cc(-c4nc(N[C@H]5CCNC5=O)cc(C(N)=O)n4)ccc3n2-c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C30H26FN7O4/c1-41-19-8-9-20(25(14-19)42-2)29-36-22-13-16(3-10-24(22)38(29)18-6-4-17(31)5-7-18)28-35-23(27(32)39)15-26(37-28)34-21-11-12-33-30(21)40/h3-10,13-15,21H,11-12H2,1-2H3,(H2,32,39)(H,33,40)(H,34,35,37)/t21-/m0/s1
InChIKeyUUMNINXNEVQBQI-NRFANRHFSA-N
XLogP3.71
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (CID 118414547) is 2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is COc1ccc(-c2nc3cc(-c4nc(N[C@H]5CCNC5=O)cc(C(N)=O)n4)ccc3n2-c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is UUMNINXNEVQBQI-NRFANRHFSA-N. The full InChI is InChI=1S/C30H26FN7O4/c1-41-19-8-9-20(25(14-19)42-2)29-36-22-13-16(3-10-24(22)38(29)18-6-4-17(31)5-7-18)28-35-23(27(32)39)15-26(37-28)34-21-11-12-33-30(21)40/h3-10,13-15,21H,11-12H2,1-2H3,(H2,32,39)(H,33,40)(H,34,35,37)/t21-/m0/s1.
What are the key properties of 2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 567.58 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)benzimidazol-5-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118414547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).