[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C25H26FN7O2 — CID 154700394

IUPAC[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2nc(-c3nc(-c4ccc(C(=O)N5CC[C@H](N(C)C)C5)c(F)c4)cnc3N)[nH]c2c1
InChIInChI=1S/C25H26FN7O2/c1-32(2)15-8-9-33(13-15)25(34)17-6-4-14(10-18(17)26)21-12-28-23(27)22(29-21)24-30-19-7-5-16(35-3)11-20(19)31-24/h4-7,10-12,15H,8-9,13H2,1-3H3,(H2,27,28)(H,30,31)/t15-/m0/s1
InChIKeyFGHVNPRBECEZMA-HNNXBMFYSA-N
MW475.53 g/mol
LogP3.19
Rot. Bonds5

About [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 154700394) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID154700394
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2nc(-c3nc(-c4ccc(C(=O)N5CC[C@H](N(C)C)C5)c(F)c4)cnc3N)[nH]c2c1
InChIInChI=1S/C25H26FN7O2/c1-32(2)15-8-9-33(13-15)25(34)17-6-4-14(10-18(17)26)21-12-28-23(27)22(29-21)24-30-19-7-5-16(35-3)11-20(19)31-24/h4-7,10-12,15H,8-9,13H2,1-3H3,(H2,27,28)(H,30,31)/t15-/m0/s1
InChIKeyFGHVNPRBECEZMA-HNNXBMFYSA-N
XLogP3.19
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 154700390
[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-piperazin-1-ylmethanone
CID 154700389
[5-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-morpholin-4-ylmethanone;molecular hydrogen
CID 162227855
(3R)-1-[2-fluoro-4-(4-methoxyphenyl)benzoyl]pyrrolidine-3-carboxamide
CID 95760054
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 120816532
(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119375419
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride
CID 120816531
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone
CID 120815659
1-[2-(5-methoxy-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 135820363
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524
(4-amino-3-methylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103807097
7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604281

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 154700394) is [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is COc1ccc2nc(-c3nc(-c4ccc(C(=O)N5CC[C@H](N(C)C)C5)c(F)c4)cnc3N)[nH]c2c1.
What is the InChIKey of [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is FGHVNPRBECEZMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-32(2)15-8-9-33(13-15)25(34)17-6-4-14(10-18(17)26)21-12-28-23(27)22(29-21)24-30-19-7-5-16(35-3)11-20(19)31-24/h4-7,10-12,15H,8-9,13H2,1-3H3,(H2,27,28)(H,30,31)/t15-/m0/s1.
What are the key properties of [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 475.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154700394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).