N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide

C27H31Cl2N9O2 — CID 70102457

IUPACN-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3nc(-c4cc(NC(=O)CN=C(N)N)cn4C)[nH]c3c2)ccc1N(CCCl)CCCl
InChIInChI=1S/C27H31Cl2N9O2/c1-16-11-18(4-6-22(16)38(9-7-28)10-8-29)34-26(40)17-3-5-20-21(12-17)36-25(35-20)23-13-19(15-37(23)2)33-24(39)14-32-27(30)31/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)(H4,30,31,32)
InChIKeyVJWVYPPCMWOSAU-UHFFFAOYSA-N
MW584.51 g/mol
LogP3.63
Rot. Bonds11

About N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide

N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 70102457) has the molecular formula C27H31Cl2N9O2 and a molecular weight of 584.51 g/mol. Its IUPAC name is N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID70102457
Molecular FormulaC27H31Cl2N9O2
Molecular Weight584.51 g/mol
Exact Mass583.20
IUPAC NameN-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3nc(-c4cc(NC(=O)CN=C(N)N)cn4C)[nH]c3c2)ccc1N(CCCl)CCCl
InChIInChI=1S/C27H31Cl2N9O2/c1-16-11-18(4-6-22(16)38(9-7-28)10-8-29)34-26(40)17-3-5-20-21(12-17)36-25(35-20)23-13-19(15-37(23)2)33-24(39)14-32-27(30)31/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)(H4,30,31,32)
InChIKeyVJWVYPPCMWOSAU-UHFFFAOYSA-N
XLogP3.63
TPSA159.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide (CID 70102457) is N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide is Cc1cc(NC(=O)c2ccc3nc(-c4cc(NC(=O)CN=C(N)N)cn4C)[nH]c3c2)ccc1N(CCCl)CCCl.
What is the InChIKey of N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is VJWVYPPCMWOSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N9O2/c1-16-11-18(4-6-22(16)38(9-7-28)10-8-29)34-26(40)17-3-5-20-21(12-17)36-25(35-20)23-13-19(15-37(23)2)33-24(39)14-32-27(30)31/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)(H4,30,31,32).
What are the key properties of N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide?
N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 584.51 g/mol, XLogP of 3.63, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70102457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).