4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide

C30H34N8O3 — CID 129260540

IUPAC4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1cnc(C(=O)N(C)C)cc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C5CC5)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C30H34N8O3/c1-36(2)29(40)25-16-22(26(41-3)17-32-25)21-6-7-23-24(15-21)34-30(33-23)35-27-14-19(8-9-31-27)18-37-10-12-38(13-11-37)28(39)20-4-5-20/h6-9,14-17,20H,4-5,10-13,18H2,1-3H3,(H2,31,33,34,35)
InChIKeyQMPOCLFYSXCTEW-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.53
Rot. Bonds8

About 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide

4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide (PubChem CID 129260540) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide
PubChem CID129260540
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC Name4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1cnc(C(=O)N(C)C)cc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C5CC5)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C30H34N8O3/c1-36(2)29(40)25-16-22(26(41-3)17-32-25)21-6-7-23-24(15-21)34-30(33-23)35-27-14-19(8-9-31-27)18-37-10-12-38(13-11-37)28(39)20-4-5-20/h6-9,14-17,20H,4-5,10-13,18H2,1-3H3,(H2,31,33,34,35)
InChIKeyQMPOCLFYSXCTEW-UHFFFAOYSA-N
XLogP3.53
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide (CID 129260540) is 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide is COc1cnc(C(=O)N(C)C)cc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C5CC5)CC4)ccn3)[nH]c2c1.
What is the InChIKey of 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is QMPOCLFYSXCTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-36(2)29(40)25-16-22(26(41-3)17-32-25)21-6-7-23-24(15-21)34-30(33-23)35-27-14-19(8-9-31-27)18-37-10-12-38(13-11-37)28(39)20-4-5-20/h6-9,14-17,20H,4-5,10-13,18H2,1-3H3,(H2,31,33,34,35).
What are the key properties of 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide?
4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 554.66 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazol-5-yl]-5-methoxy-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 129260540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).