3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide

C37H39N12O2+ — CID 90981301

IUPAC3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cccc(-c3cnc(Nn4cc(-c5c(C)nc6c(N)nccn56)c[n+]4C)c4nc(C5CCNCC5)cn34)c2)cc1
InChIInChI=1S/C37H38N12O2/c1-23-32(47-16-15-40-33(38)35(47)43-23)28-20-46(2)49(21-28)45-34-36-44-30(25-11-13-39-14-12-25)22-48(36)31(19-41-34)26-5-4-6-27(17-26)37(50)42-18-24-7-9-29(51-3)10-8-24/h4-10,15-17,19-22,25,39H,11-14,18H2,1-3H3,(H3-,38,40,41,42,45,50)/p+1
InChIKeyGPZQIVFAWVQNQH-UHFFFAOYSA-O
MW683.80 g/mol
LogP3.90
Rot. Bonds9

About 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide

3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 90981301) has the molecular formula C37H39N12O2+ and a molecular weight of 683.80 g/mol. Its IUPAC name is 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID90981301
Molecular FormulaC37H39N12O2+
Molecular Weight683.80 g/mol
Exact Mass683.33
IUPAC Name3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cccc(-c3cnc(Nn4cc(-c5c(C)nc6c(N)nccn56)c[n+]4C)c4nc(C5CCNCC5)cn34)c2)cc1
InChIInChI=1S/C37H38N12O2/c1-23-32(47-16-15-40-33(38)35(47)43-23)28-20-46(2)49(21-28)45-34-36-44-30(25-11-13-39-14-12-25)22-48(36)31(19-41-34)26-5-4-6-27(17-26)37(50)42-18-24-7-9-29(51-3)10-8-24/h4-10,15-17,19-22,25,39H,11-14,18H2,1-3H3,(H3-,38,40,41,42,45,50)/p+1
InChIKeyGPZQIVFAWVQNQH-UHFFFAOYSA-O
XLogP3.90
TPSA157.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.80
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024302
3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]benzamide
CID 44189445
N-[(4-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 52935064
2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53320947
3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(1H-pyrazol-3-yl)phenyl]benzamide
CID 136499039
3-[6-methoxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]-N-methylbenzamide
CID 161061205
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide
CID 90248112
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 54765021
[2-methoxy-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 56676047
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57399463
N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 166631274
N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 52934380

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide (CID 90981301) is 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2cccc(-c3cnc(Nn4cc(-c5c(C)nc6c(N)nccn56)c[n+]4C)c4nc(C5CCNCC5)cn34)c2)cc1.
What is the InChIKey of 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is GPZQIVFAWVQNQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H38N12O2/c1-23-32(47-16-15-40-33(38)35(47)43-23)28-20-46(2)49(21-28)45-34-36-44-30(25-11-13-39-14-12-25)22-48(36)31(19-41-34)26-5-4-6-27(17-26)37(50)42-18-24-7-9-29(51-3)10-8-24/h4-10,15-17,19-22,25,39H,11-14,18H2,1-3H3,(H3-,38,40,41,42,45,50)/p+1.
What are the key properties of 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 683.80 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 90981301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).