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

C26H30N8O — CID 127047443

IUPAC3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESC[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1
InChIInChI=1S/C26H30N8O/c1-16-15-34(12-11-28-16)21-10-6-9-19-23(21)33(4)25(31-19)22-24(27)29-14-20(30-22)17-7-5-8-18(13-17)26(35)32(2)3/h5-10,13-14,16,28H,11-12,15H2,1-4H3,(H2,27,29)/t16-/m0/s1
InChIKeyDHFSWODVDVUGGC-INIZCTEOSA-N
MW470.58 g/mol
LogP2.78
Rot. Bonds4

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

3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide (PubChem CID 127047443) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
PubChem CID127047443
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESC[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1
InChIInChI=1S/C26H30N8O/c1-16-15-34(12-11-28-16)21-10-6-9-19-23(21)33(4)25(31-19)22-24(27)29-14-20(30-22)17-7-5-8-18(13-17)26(35)32(2)3/h5-10,13-14,16,28H,11-12,15H2,1-4H3,(H2,27,29)/t16-/m0/s1
InChIKeyDHFSWODVDVUGGC-INIZCTEOSA-N
XLogP2.78
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide (CID 127047443) is 3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide is C[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1.
What is the InChIKey of 3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is DHFSWODVDVUGGC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30N8O/c1-16-15-34(12-11-28-16)21-10-6-9-19-23(21)33(4)25(31-19)22-24(27)29-14-20(30-22)17-7-5-8-18(13-17)26(35)32(2)3/h5-10,13-14,16,28H,11-12,15H2,1-4H3,(H2,27,29)/t16-/m0/s1.
What are the key properties of 3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 470.58 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 127047443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).