2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide

C25H29N9O — CID 127047444

IUPAC2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide
SMILESC[C@H]1CN(c2cccc3nc(-c4nc(-c5cc(C(=O)N(C)C)ccn5)cnc4N)n(C)c23)CCN1
InChIInChI=1S/C25H29N9O/c1-15-14-34(11-10-27-15)20-7-5-6-17-22(20)33(4)24(31-17)21-23(26)29-13-19(30-21)18-12-16(8-9-28-18)25(35)32(2)3/h5-9,12-13,15,27H,10-11,14H2,1-4H3,(H2,26,29)/t15-/m0/s1
InChIKeyFBTRDJIPJVBTHV-HNNXBMFYSA-N
MW471.57 g/mol
LogP2.17
Rot. Bonds4

About 2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide

2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide (PubChem CID 127047444) has the molecular formula C25H29N9O and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide
PubChem CID127047444
Molecular FormulaC25H29N9O
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide
SMILESC[C@H]1CN(c2cccc3nc(-c4nc(-c5cc(C(=O)N(C)C)ccn5)cnc4N)n(C)c23)CCN1
InChIInChI=1S/C25H29N9O/c1-15-14-34(11-10-27-15)20-7-5-6-17-22(20)33(4)24(31-17)21-23(26)29-13-19(30-21)18-12-16(8-9-28-18)25(35)32(2)3/h5-9,12-13,15,27H,10-11,14H2,1-4H3,(H2,26,29)/t15-/m0/s1
InChIKeyFBTRDJIPJVBTHV-HNNXBMFYSA-N
XLogP2.17
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide?
The IUPAC name of 2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide (CID 127047444) is 2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide.
What is the SMILES notation for 2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide?
The canonical SMILES for 2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide is C[C@H]1CN(c2cccc3nc(-c4nc(-c5cc(C(=O)N(C)C)ccn5)cnc4N)n(C)c23)CCN1.
What is the InChIKey of 2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide?
The InChIKey is FBTRDJIPJVBTHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29N9O/c1-15-14-34(11-10-27-15)20-7-5-6-17-22(20)33(4)24(31-17)21-23(26)29-13-19(30-21)18-12-16(8-9-28-18)25(35)32(2)3/h5-9,12-13,15,27H,10-11,14H2,1-4H3,(H2,26,29)/t15-/m0/s1.
What are the key properties of 2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide?
2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 127047444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).