2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid

C32H32Cl2N8O4S — CID 162476717

IUPAC2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid
SMILESCC(O)CN1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(Nc5nccc6sc(CNCC(=O)O)nc56)c4Cl)c3Cl)n2C)C1
InChIInChI=1S/C32H32Cl2N8O4S/c1-17(43)15-42-12-10-23-22(16-42)38-31(41(23)2)32(46)39-21-8-4-6-19(28(21)34)18-5-3-7-20(27(18)33)37-30-29-24(9-11-36-30)47-25(40-29)13-35-14-26(44)45/h3-9,11,17,35,43H,10,12-16H2,1-2H3,(H,36,37)(H,39,46)(H,44,45)
InChIKeyLVJGIGPCOAAPOC-UHFFFAOYSA-N
MW695.63 g/mol
LogP5.31
Rot. Bonds11

About 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid

2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid (PubChem CID 162476717) has the molecular formula C32H32Cl2N8O4S and a molecular weight of 695.63 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid
PubChem CID162476717
Molecular FormulaC32H32Cl2N8O4S
Molecular Weight695.63 g/mol
Exact Mass694.16
IUPAC Name2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid
SMILESCC(O)CN1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(Nc5nccc6sc(CNCC(=O)O)nc56)c4Cl)c3Cl)n2C)C1
InChIInChI=1S/C32H32Cl2N8O4S/c1-17(43)15-42-12-10-23-22(16-42)38-31(41(23)2)32(46)39-21-8-4-6-19(28(21)34)18-5-3-7-20(27(18)33)37-30-29-24(9-11-36-30)47-25(40-29)13-35-14-26(44)45/h3-9,11,17,35,43H,10,12-16H2,1-2H3,(H,36,37)(H,39,46)(H,44,45)
InChIKeyLVJGIGPCOAAPOC-UHFFFAOYSA-N
XLogP5.31
TPSA157.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.63
LogP ≤ 55.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid with MolForge

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Related Compounds

2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid;2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid;1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid;2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]acetic acid;(3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 163811703
N-[3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135146551
N-[2-chloro-3-[2-chloro-3-[[5-[(2R)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 175763817
N-[2-chloro-3-[3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135146686
4-[2-[[2-chloro-3-[2-chloro-3-[[1-methyl-5-(5-methyl-4-oxohexyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butanoic acid
CID 167379878
2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid
CID 146339433
N-[2-chloro-3-[3-[[5-(2,3-dihydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135146552
2-[[4-[2-chloro-3-[2-chloro-3-[5-methoxy-6-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid
CID 146339610
4-[2-[2-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 168855390
2-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid
CID 135146602
4-[2-[2-[[3-[3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 146234721
4-[2-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
CID 135146797

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid (CID 162476717) is 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid is CC(O)CN1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(Nc5nccc6sc(CNCC(=O)O)nc56)c4Cl)c3Cl)n2C)C1.
What is the InChIKey of 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid?
The InChIKey is LVJGIGPCOAAPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N8O4S/c1-17(43)15-42-12-10-23-22(16-42)38-31(41(23)2)32(46)39-21-8-4-6-19(28(21)34)18-5-3-7-20(27(18)33)37-30-29-24(9-11-36-30)47-25(40-29)13-35-14-26(44)45/h3-9,11,17,35,43H,10,12-16H2,1-2H3,(H,36,37)(H,39,46)(H,44,45).
What are the key properties of 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid?
2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid has a molecular weight of 695.63 g/mol, XLogP of 5.31, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid is sourced from PubChem (CID 162476717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).