2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide

C35H39N9O5S — CID 23729689

IUPAC2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C35H39N9O5S/c1-21(2)30-29(34(48)36-9-10-44-11-13-49-14-12-44)40-35(50-30)41-33(47)28-17-25(20-43(28)4)39-32(46)27-16-24(19-42(27)3)38-31(45)26-15-22-7-5-6-8-23(22)18-37-26/h5-8,15-21H,9-14H2,1-4H3,(H,36,48)(H,38,45)(H,39,46)(H,40,41,47)
InChIKeyFDQLWQZERZVVMI-UHFFFAOYSA-N
MW697.82 g/mol
LogP4.31
Rot. Bonds11

About 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide

2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 23729689) has the molecular formula C35H39N9O5S and a molecular weight of 697.82 g/mol. Its IUPAC name is 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID23729689
Molecular FormulaC35H39N9O5S
Molecular Weight697.82 g/mol
Exact Mass697.28
IUPAC Name2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C35H39N9O5S/c1-21(2)30-29(34(48)36-9-10-44-11-13-49-14-12-44)40-35(50-30)41-33(47)28-17-25(20-43(28)4)39-32(46)27-16-24(19-42(27)3)38-31(45)26-15-22-7-5-6-8-23(22)18-37-26/h5-8,15-21H,9-14H2,1-4H3,(H,36,48)(H,38,45)(H,39,46)(H,40,41,47)
InChIKeyFDQLWQZERZVVMI-UHFFFAOYSA-N
XLogP4.31
TPSA164.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.82
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-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 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 23729689) is 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is FDQLWQZERZVVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O5S/c1-21(2)30-29(34(48)36-9-10-44-11-13-49-14-12-44)40-35(50-30)41-33(47)28-17-25(20-43(28)4)39-32(46)27-16-24(19-42(27)3)38-31(45)26-15-22-7-5-6-8-23(22)18-37-26/h5-8,15-21H,9-14H2,1-4H3,(H,36,48)(H,38,45)(H,39,46)(H,40,41,47).
What are the key properties of 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 697.82 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23729689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).