N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide

C30H30Cl2N6O3 — CID 139702590

About N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide

N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 139702590) has the molecular formula C30H30Cl2N6O3 and a molecular weight of 593.52 g/mol. Its IUPAC name is N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide
• PubChem CID: 139702590
• Molecular Formula: C30H30Cl2N6O3
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.18
• IUPAC Name: N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cccc(NC(=O)Cc3ccncc3)c2)cc1C(=O)Nc1ccc(N(CCCl)CCCl)cc1
• InChI: InChI=1S/C30H30Cl2N6O3/c1-37-20-25(19-27(37)30(41)35-23-5-7-26(8-6-23)38(15-11-31)16-12-32)36-29(40)22-3-2-4-24(18-22)34-28(39)17-21-9-13-33-14-10-21/h2-10,13-14,18-20H,11-12,15-17H2,1H3,(H,34,39)(H,35,41)(H,36,40)
• InChIKey: KXIXRNLKWDLYCZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 108.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide?

The IUPAC name of N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide (CID 139702590) is N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cccc(NC(=O)Cc3ccncc3)c2)cc1C(=O)Nc1ccc(N(CCCl)CCCl)cc1.

What is the InChIKey of N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide?

The InChIKey is KXIXRNLKWDLYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N6O3/c1-37-20-25(19-27(37)30(41)35-23-5-7-26(8-6-23)38(15-11-31)16-12-32)36-29(40)22-3-2-4-24(18-22)34-28(39)17-21-9-13-33-14-10-21/h2-10,13-14,18-20H,11-12,15-17H2,1H3,(H,34,39)(H,35,41)(H,36,40).

What are the key properties of N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide?

N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 593.52 g/mol, XLogP of 5.39, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 139702590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).