1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide

C33H37N13O3 — CID 135446377

IUPAC1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide
SMILESCN1CCN(c2ccc3[nH]c(-c4cc(NC(=O)c5nc(NC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)nc3c2)CC1
InChIInChI=1S/C33H37N13O3/c1-41-10-12-46(13-11-41)22-6-7-23-24(16-22)38-28(37-23)25-14-20(17-43(25)3)36-33(49)30-39-27(19-45(30)5)40-31(47)26-15-21(18-44(26)4)35-32(48)29-34-8-9-42(29)2/h6-9,14-19H,10-13H2,1-5H3,(H,35,48)(H,36,49)(H,37,38)(H,40,47)
InChIKeyXUEQHAXXLIWFRD-UHFFFAOYSA-N
MW663.75 g/mol
LogP2.88
Rot. Bonds8

About 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide

1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide (PubChem CID 135446377) has the molecular formula C33H37N13O3 and a molecular weight of 663.75 g/mol. Its IUPAC name is 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide
PubChem CID135446377
Molecular FormulaC33H37N13O3
Molecular Weight663.75 g/mol
Exact Mass663.31
IUPAC Name1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide
SMILESCN1CCN(c2ccc3[nH]c(-c4cc(NC(=O)c5nc(NC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)nc3c2)CC1
InChIInChI=1S/C33H37N13O3/c1-41-10-12-46(13-11-41)22-6-7-23-24(16-22)38-28(37-23)25-14-20(17-43(25)3)36-33(49)30-39-27(19-45(30)5)40-31(47)26-15-21(18-44(26)4)35-32(48)29-34-8-9-42(29)2/h6-9,14-19H,10-13H2,1-5H3,(H,35,48)(H,36,49)(H,37,38)(H,40,47)
InChIKeyXUEQHAXXLIWFRD-UHFFFAOYSA-N
XLogP2.88
TPSA167.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide?
The IUPAC name of 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide (CID 135446377) is 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide is CN1CCN(c2ccc3[nH]c(-c4cc(NC(=O)c5nc(NC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)nc3c2)CC1.
What is the InChIKey of 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide?
The InChIKey is XUEQHAXXLIWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N13O3/c1-41-10-12-46(13-11-41)22-6-7-23-24(16-22)38-28(37-23)25-14-20(17-43(25)3)36-33(49)30-39-27(19-45(30)5)40-31(47)26-15-21(18-44(26)4)35-32(48)29-34-8-9-42(29)2/h6-9,14-19H,10-13H2,1-5H3,(H,35,48)(H,36,49)(H,37,38)(H,40,47).
What are the key properties of 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide?
1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide has a molecular weight of 663.75 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-3-yl]imidazole-2-carboxamide is sourced from PubChem (CID 135446377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).