5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

C32H36N6O4 — CID 139537190

IUPAC5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1C
InChIInChI=1S/C32H36N6O4/c1-21-25(5-3-7-27(21)37-31(41)29-11-9-23(19-35-29)17-33-13-15-39)26-6-4-8-28(22(26)2)38-32(42)30-12-10-24(20-36-30)18-34-14-16-40/h3-12,19-20,33-34,39-40H,13-18H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyFZEPAZRIEAMJFE-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.43
Rot. Bonds13

About 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (PubChem CID 139537190) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
PubChem CID139537190
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Name5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1C
InChIInChI=1S/C32H36N6O4/c1-21-25(5-3-7-27(21)37-31(41)29-11-9-23(19-35-29)17-33-13-15-39)26-6-4-8-28(22(26)2)38-32(42)30-12-10-24(20-36-30)18-34-14-16-40/h3-12,19-20,33-34,39-40H,13-18H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyFZEPAZRIEAMJFE-UHFFFAOYSA-N
XLogP3.43
TPSA148.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 53.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

WO2017106634, Example 33
CID 129240409
6-(tert-Butyl)-N-(2-methyl-3-(4-methyl-6-((4-(morpholine-4-carbonyl)phenyl)amino)-5-oxo-4,5-dihydropyrazin-2-yl)phenyl)nicotinamide
CID 11852095
Hydroxyethylamine-based inhibitor 16a
CID 6539267
Hydroxyethylamine-based inhibitor 16b
CID 6539268
Hydroxyethylamine-based inhibitor 16c
CID 6539269
Hydroxyethylamine-based inhibitor 17b
CID 6539273
Hydroxyethylamine-based inhibitor 17a
CID 6539274
Hydroxyethylamine-based inhibitor 17c
CID 6539275
N-[3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]-2-oxo-6-phenethyl-hexahydropyrimidin-1-yl]methyl]phenyl]-5-methyl-pyridine-2-carboxamide
CID 471317
N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
CID 3205996
N-[4-(4-ethylpiperazin-1-yl)phenyl]quinoline-5-carboxamide
CID 644850
N-(2,3-dimethylphenyl)pyridine-2-carboxamide
CID 2599699

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (CID 139537190) is 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1C.
What is the InChIKey of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The InChIKey is FZEPAZRIEAMJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-21-25(5-3-7-27(21)37-31(41)29-11-9-23(19-35-29)17-33-13-15-39)26-6-4-8-28(22(26)2)38-32(42)30-12-10-24(20-36-30)18-34-14-16-40/h3-12,19-20,33-34,39-40H,13-18H2,1-2H3,(H,37,41)(H,38,42).
What are the key properties of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 3.43, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139537190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).