3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide

C31H36N8O — CID 136630236

IUPAC3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(C)(C)C)c2)cc1-n1ccn2nc(-c3cn[nH]c3)cc12
InChIInChI=1S/C31H36N8O/c1-21-6-7-25(17-28(21)38-12-13-39-29(38)18-27(35-39)23-19-32-33-20-23)34-30(40)22-14-24(31(2,3)4)16-26(15-22)37-10-8-36(5)9-11-37/h6-7,12-20H,8-11H2,1-5H3,(H,32,33)(H,34,40)
InChIKeyGENIZVXGMSRQTG-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.13
Rot. Bonds5

About 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide

3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide (PubChem CID 136630236) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide
PubChem CID136630236
Molecular FormulaC31H36N8O
Molecular Weight536.68 g/mol
Exact Mass536.30
IUPAC Name3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(C)(C)C)c2)cc1-n1ccn2nc(-c3cn[nH]c3)cc12
InChIInChI=1S/C31H36N8O/c1-21-6-7-25(17-28(21)38-12-13-39-29(38)18-27(35-39)23-19-32-33-20-23)34-30(40)22-14-24(31(2,3)4)16-26(15-22)37-10-8-36(5)9-11-37/h6-7,12-20H,8-11H2,1-5H3,(H,32,33)(H,34,40)
InChIKeyGENIZVXGMSRQTG-UHFFFAOYSA-N
XLogP5.13
TPSA86.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

Pimitespib
CID 67501411
[3-Cyano-5-[[[2,4-dimethyl-5-[6-(3-pyridinyl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl]amino]carbonyl]phenyl]pentafluorosulfur
CID 71623052
3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 67501021
CID 71451818
CID 71451818
Benzamide, 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]-2-pyrimidinyl]amino]-
CID 23657635
3-({4-[(7-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138046
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71449993
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71450038
CID 71451817
CID 71451817
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453638
4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 71453639
N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453675

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide (CID 136630236) is 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide is Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(C)(C)C)c2)cc1-n1ccn2nc(-c3cn[nH]c3)cc12.
What is the InChIKey of 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide?
The InChIKey is GENIZVXGMSRQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O/c1-21-6-7-25(17-28(21)38-12-13-39-29(38)18-27(35-39)23-19-32-33-20-23)34-30(40)22-14-24(31(2,3)4)16-26(15-22)37-10-8-36(5)9-11-37/h6-7,12-20H,8-11H2,1-5H3,(H,32,33)(H,34,40).
What are the key properties of 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide?
3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide has a molecular weight of 536.68 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 136630236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).