4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate

C27H27ClN6O4S — CID 88544981

IUPAC4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCn2c(Cn3c(=O)n(C4CC4)c4ccncc43)nc3nc(Cl)ccc32)cc1
InChIInChI=1S/C27H27ClN6O4S/c1-18-4-8-20(9-5-18)39(36,37)38-15-3-2-14-32-22-10-11-24(28)30-26(22)31-25(32)17-33-23-16-29-13-12-21(23)34(27(33)35)19-6-7-19/h4-5,8-13,16,19H,2-3,6-7,14-15,17H2,1H3
InChIKeyNIEWNFJGQANUTK-UHFFFAOYSA-N
MW567.07 g/mol
LogP4.47
Rot. Bonds10

About 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate

4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate (PubChem CID 88544981) has the molecular formula C27H27ClN6O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate
PubChem CID88544981
Molecular FormulaC27H27ClN6O4S
Molecular Weight567.07 g/mol
Exact Mass566.15
IUPAC Name4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCn2c(Cn3c(=O)n(C4CC4)c4ccncc43)nc3nc(Cl)ccc32)cc1
InChIInChI=1S/C27H27ClN6O4S/c1-18-4-8-20(9-5-18)39(36,37)38-15-3-2-14-32-22-10-11-24(28)30-26(22)31-25(32)17-33-23-16-29-13-12-21(23)34(27(33)35)19-6-7-19/h4-5,8-13,16,19H,2-3,6-7,14-15,17H2,1H3
InChIKeyNIEWNFJGQANUTK-UHFFFAOYSA-N
XLogP4.47
TPSA113.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate 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-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate (CID 88544981) is 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCn2c(Cn3c(=O)n(C4CC4)c4ccncc43)nc3nc(Cl)ccc32)cc1.
What is the InChIKey of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate?
The InChIKey is NIEWNFJGQANUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4S/c1-18-4-8-20(9-5-18)39(36,37)38-15-3-2-14-32-22-10-11-24(28)30-26(22)31-25(32)17-33-23-16-29-13-12-21(23)34(27(33)35)19-6-7-19/h4-5,8-13,16,19H,2-3,6-7,14-15,17H2,1H3.
What are the key properties of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate?
4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate has a molecular weight of 567.07 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[4,5-b]pyridin-1-yl]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88544981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).