2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid

C34H41N9O4 — CID 139465078

About 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid (PubChem CID 139465078) has the molecular formula C34H41N9O4 and a molecular weight of 639.76 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid.

Molecular Properties

• Compound Name: 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid
• PubChem CID: 139465078
• Molecular Formula: C34H41N9O4
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.33
• IUPAC Name: 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid
• SMILES: CN(C)C/C=C/C(=O)NCCN(CCc1cnc[nH]1)C(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.O=CO
• InChI: InChI=1S/C33H39N9O2.CH2O2/c1-39(2)15-5-7-30(43)35-14-17-41(16-12-26-20-34-22-37-26)33(44)25-10-11-28-27(18-25)38-32(40(28)3)29-19-24-6-4-13-36-31(24)42(29)21-23-8-9-23;2-1-3/h4-7,10-11,13,18-20,22-23H,8-9,12,14-17,21H2,1-3H3,(H,34,37)(H,35,43);1H,(H,2,3)/b7-5+
• InChIKey: IDZIZDCEWZVPPD-GZOLSCHFSA-N
• XLogP: 3.34
• TPSA: 154.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid?

The IUPAC name of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid (CID 139465078) is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid.

What is the SMILES notation for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid?

The canonical SMILES for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid is CN(C)C/C=C/C(=O)NCCN(CCc1cnc[nH]1)C(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.O=CO.

What is the InChIKey of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid?

The InChIKey is IDZIZDCEWZVPPD-GZOLSCHFSA-N. The full InChI is InChI=1S/C33H39N9O2.CH2O2/c1-39(2)15-5-7-30(43)35-14-17-41(16-12-26-20-34-22-37-26)33(44)25-10-11-28-27(18-25)38-32(40(28)3)29-19-24-6-4-13-36-31(24)42(29)21-23-8-9-23;2-1-3/h4-7,10-11,13,18-20,22-23H,8-9,12,14-17,21H2,1-3H3,(H,34,37)(H,35,43);1H,(H,2,3)/b7-5+;.

What are the key properties of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid?

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid has a molecular weight of 639.76 g/mol, XLogP of 3.34, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-methylbenzimidazole-5-carboxamide;formic acid is sourced from PubChem (CID 139465078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).