methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate

C25H25ClN6O4 — CID 135386052

IUPACmethyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
SMILESC#CCCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C25H25ClN6O4/c1-5-6-10-28-23(33)19-13-18(17(14-27)22(26)30-19)29-16-7-8-20-21(12-16)32(25(35)31(20)3)11-9-15(2)24(34)36-4/h1,7-8,12-13,15H,6,9-11H2,2-4H3,(H,28,33)(H,29,30)
InChIKeyXLCSGOHTKYWAFK-UHFFFAOYSA-N
MW508.97 g/mol
LogP2.96
Rot. Bonds9

About methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate

methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate (PubChem CID 135386052) has the molecular formula C25H25ClN6O4 and a molecular weight of 508.97 g/mol. Its IUPAC name is methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
PubChem CID135386052
Molecular FormulaC25H25ClN6O4
Molecular Weight508.97 g/mol
Exact Mass508.16
IUPAC Namemethyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
SMILESC#CCCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C25H25ClN6O4/c1-5-6-10-28-23(33)19-13-18(17(14-27)22(26)30-19)29-16-7-8-20-21(12-16)32(25(35)31(20)3)11-9-15(2)24(34)36-4/h1,7-8,12-13,15H,6,9-11H2,2-4H3,(H,28,33)(H,29,30)
InChIKeyXLCSGOHTKYWAFK-UHFFFAOYSA-N
XLogP2.96
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.97
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

US12110286, Example 1j
CID 135385844
US12110286, Example 2b
CID 135385993
US12110286, Example 2c
CID 135386070
US12110286, Example 7d
CID 135386077
US12110286, Example 10d
CID 135386197
US12110286, Example 7a
CID 135386373
US12110286, Example 2a
CID 135386728
US12110286, Example 7c
CID 135386739
US12110286, Example 1c
CID 135386853
US12110286, Example 3a
CID 135386917
US12110286, Example 1a
CID 135387003
US12110286, Example 6
CID 142478616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The IUPAC name of methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate (CID 135386052) is methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate is C#CCCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1.
What is the InChIKey of methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The InChIKey is XLCSGOHTKYWAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4/c1-5-6-10-28-23(33)19-13-18(17(14-27)22(26)30-19)29-16-7-8-20-21(12-16)32(25(35)31(20)3)11-9-15(2)24(34)36-4/h1,7-8,12-13,15H,6,9-11H2,2-4H3,(H,28,33)(H,29,30).
What are the key properties of methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate has a molecular weight of 508.97 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[6-(but-3-ynylcarbamoyl)-2-chloro-3-cyano-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate is sourced from PubChem (CID 135386052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).