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

C25H26FN7O — CID 154700390

IUPAC[4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCc1cccc2[nH]c(-c3nc(-c4ccc(C(=O)N5CC[C@H](N(C)C)C5)c(F)c4)cnc3N)nc12
InChIInChI=1S/C25H26FN7O/c1-14-5-4-6-19-21(14)31-24(30-19)22-23(27)28-12-20(29-22)15-7-8-17(18(26)11-15)25(34)33-10-9-16(13-33)32(2)3/h4-8,11-12,16H,9-10,13H2,1-3H3,(H2,27,28)(H,30,31)/t16-/m0/s1
InChIKeyXDPAJAYZCMUBHP-INIZCTEOSA-N
MW459.53 g/mol
LogP3.49
Rot. Bonds4

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

[4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 154700390) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is [4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID154700390
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name[4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCc1cccc2[nH]c(-c3nc(-c4ccc(C(=O)N5CC[C@H](N(C)C)C5)c(F)c4)cnc3N)nc12
InChIInChI=1S/C25H26FN7O/c1-14-5-4-6-19-21(14)31-24(30-19)22-23(27)28-12-20(29-22)15-7-8-17(18(26)11-15)25(34)33-10-9-16(13-33)32(2)3/h4-8,11-12,16H,9-10,13H2,1-3H3,(H2,27,28)(H,30,31)/t16-/m0/s1
InChIKeyXDPAJAYZCMUBHP-INIZCTEOSA-N
XLogP3.49
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 154700394
[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
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2,8-dimethylquinolin-4-yl)methanone
CID 46985286
[4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 67952173
[4-(dimethylamino)piperidin-1-yl]-[4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]methanone
CID 59392725
[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 67539443
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604281
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508186
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507861
[4-amino-6-(3-fluorophenyl)quinazolin-8-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 90055045

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 154700390) is [4-[5-amino-6-(4-methyl-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-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is Cc1cccc2[nH]c(-c3nc(-c4ccc(C(=O)N5CC[C@H](N(C)C)C5)c(F)c4)cnc3N)nc12.
What is the InChIKey of [4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is XDPAJAYZCMUBHP-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-14-5-4-6-19-21(14)31-24(30-19)22-23(27)28-12-20(29-22)15-7-8-17(18(26)11-15)25(34)33-10-9-16(13-33)32(2)3/h4-8,11-12,16H,9-10,13H2,1-3H3,(H2,27,28)(H,30,31)/t16-/m0/s1.
What are the key properties of [4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
[4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 459.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154700390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).