1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one

C22H25N9O — CID 159683946

IUPAC1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one
SMILESCN1CCC[C@H]1CCC(=O)c1nc(-c2ccc3ncn(C)c3c2)c(-n2nccn2)nc1N
InChIInChI=1S/C22H25N9O/c1-29-11-3-4-15(29)6-8-18(32)20-21(23)28-22(31-25-9-10-26-31)19(27-20)14-5-7-16-17(12-14)30(2)13-24-16/h5,7,9-10,12-13,15H,3-4,6,8,11H2,1-2H3,(H2,23,28)/t15-/m0/s1
InChIKeyZTQPCCYOSMJPDN-HNNXBMFYSA-N
MW431.50 g/mol
LogP2.25
Rot. Bonds6

About 1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one

1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one (PubChem CID 159683946) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one
PubChem CID159683946
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one
SMILESCN1CCC[C@H]1CCC(=O)c1nc(-c2ccc3ncn(C)c3c2)c(-n2nccn2)nc1N
InChIInChI=1S/C22H25N9O/c1-29-11-3-4-15(29)6-8-18(32)20-21(23)28-22(31-25-9-10-26-31)19(27-20)14-5-7-16-17(12-14)30(2)13-24-16/h5,7,9-10,12-13,15H,3-4,6,8,11H2,1-2H3,(H2,23,28)/t15-/m0/s1
InChIKeyZTQPCCYOSMJPDN-HNNXBMFYSA-N
XLogP2.25
TPSA120.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

7-(2-(1H-Imidazol-1-yl)-5-methylimidazo(1,5-b)pyridazin-7-yl)-1-phenyl-1-heptanone
CID 189892
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
7-[5-Methyl-2-(1-pyrrolyl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455585
7-[2-(5-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455591
7-[2-(4-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455592
7-[2-(2-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455593
N-cyclopropyl-4-methyl-3-[[5-methyl-6-(1-methylpyrrole-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
CID 56670061
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-1-methyl-1H-imidazole-5-carboxamide
CID 118538820
3-(Methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 155558343
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 162667464
2-[6-(Diethylamino)-3-pyridinyl]-1-[(1-ethylpyrazol-3-yl)methyl]benzimidazole-4-carboxamide
CID 138466124
4-[4-[4-(1-Methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(propan-2-ylamino)benzamide
CID 49872083

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one (CID 159683946) is 1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one is CN1CCC[C@H]1CCC(=O)c1nc(-c2ccc3ncn(C)c3c2)c(-n2nccn2)nc1N.
What is the InChIKey of 1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one?
The InChIKey is ZTQPCCYOSMJPDN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N9O/c1-29-11-3-4-15(29)6-8-18(32)20-21(23)28-22(31-25-9-10-26-31)19(27-20)14-5-7-16-17(12-14)30(2)13-24-16/h5,7,9-10,12-13,15H,3-4,6,8,11H2,1-2H3,(H2,23,28)/t15-/m0/s1.
What are the key properties of 1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one?
1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one has a molecular weight of 431.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 159683946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).