3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine

C26H33N9O — CID 178027782

IUPAC3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine
SMILESC[C@H]1CN(c2cccc3nc(-c4nc(-c5cnn(C6CCOCC6)c5)cnc4N)n(C)c23)CCN1C
InChIInChI=1S/C26H33N9O/c1-17-15-34(10-9-32(17)2)22-6-4-5-20-24(22)33(3)26(31-20)23-25(27)28-14-21(30-23)18-13-29-35(16-18)19-7-11-36-12-8-19/h4-6,13-14,16-17,19H,7-12,15H2,1-3H3,(H2,27,28)/t17-/m0/s1
InChIKeyPSINJCRONVSGGA-KRWDZBQOSA-N
MW487.61 g/mol
LogP2.97
Rot. Bonds4

About 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine

3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine (PubChem CID 178027782) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine
PubChem CID178027782
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine
SMILESC[C@H]1CN(c2cccc3nc(-c4nc(-c5cnn(C6CCOCC6)c5)cnc4N)n(C)c23)CCN1C
InChIInChI=1S/C26H33N9O/c1-17-15-34(10-9-32(17)2)22-6-4-5-20-24(22)33(3)26(31-20)23-25(27)28-14-21(30-23)18-13-29-35(16-18)19-7-11-36-12-8-19/h4-6,13-14,16-17,19H,7-12,15H2,1-3H3,(H2,27,28)/t17-/m0/s1
InChIKeyPSINJCRONVSGGA-KRWDZBQOSA-N
XLogP2.97
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine?
The IUPAC name of 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine (CID 178027782) is 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine?
The canonical SMILES for 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine is C[C@H]1CN(c2cccc3nc(-c4nc(-c5cnn(C6CCOCC6)c5)cnc4N)n(C)c23)CCN1C.
What is the InChIKey of 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine?
The InChIKey is PSINJCRONVSGGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33N9O/c1-17-15-34(10-9-32(17)2)22-6-4-5-20-24(22)33(3)26(31-20)23-25(27)28-14-21(30-23)18-13-29-35(16-18)19-7-11-36-12-8-19/h4-6,13-14,16-17,19H,7-12,15H2,1-3H3,(H2,27,28)/t17-/m0/s1.
What are the key properties of 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine?
3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine has a molecular weight of 487.61 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3S)-3,4-dimethylpiperazin-1-yl]-1-methylbenzimidazol-2-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrazin-2-amine is sourced from PubChem (CID 178027782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).