5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide

C27H34N6O2S — CID 145482061

IUPAC5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide
SMILESCNc1ccccc1NC(=O)c1ccc(CN(CCCN(C)C)C(=O)Nc2cccc(SC)c2)cn1
InChIInChI=1S/C27H34N6O2S/c1-28-23-11-5-6-12-24(23)31-26(34)25-14-13-20(18-29-25)19-33(16-8-15-32(2)3)27(35)30-21-9-7-10-22(17-21)36-4/h5-7,9-14,17-18,28H,8,15-16,19H2,1-4H3,(H,30,35)(H,31,34)
InChIKeyVBXLVGRCEHPVIQ-UHFFFAOYSA-N
MW506.68 g/mol
LogP5.08
Rot. Bonds11

About 5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide

5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide (PubChem CID 145482061) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide
PubChem CID145482061
Molecular FormulaC27H34N6O2S
Molecular Weight506.68 g/mol
Exact Mass506.25
IUPAC Name5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide
SMILESCNc1ccccc1NC(=O)c1ccc(CN(CCCN(C)C)C(=O)Nc2cccc(SC)c2)cn1
InChIInChI=1S/C27H34N6O2S/c1-28-23-11-5-6-12-24(23)31-26(34)25-14-13-20(18-29-25)19-33(16-8-15-32(2)3)27(35)30-21-9-7-10-22(17-21)36-4/h5-7,9-14,17-18,28H,8,15-16,19H2,1-4H3,(H,30,35)(H,31,34)
InChIKeyVBXLVGRCEHPVIQ-UHFFFAOYSA-N
XLogP5.08
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(3-fluorophenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 25029827
N-(2-aminophenyl)-5-[[(3-chlorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
CID 59225101
N-(2-aminophenyl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
CID 25029580
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 25029829
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(3,4-dimethylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 145488767
N-(2-aminophenyl)-5-[[2-(dimethylamino)ethyl-[(3-fluorophenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 25030763
N-(2-aminophenyl)-5-[[3-(diethylamino)propyl-[(3-fluorophenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 59225226
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-(thiophen-2-ylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 59225169
N-(4-aminothiophen-3-yl)-5-[[3-(dimethylamino)propyl-(thiophen-3-ylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 44513522
tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane
CID 145488694
5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide
CID 89119911
tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225000

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide (CID 145482061) is 5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide is CNc1ccccc1NC(=O)c1ccc(CN(CCCN(C)C)C(=O)Nc2cccc(SC)c2)cn1.
What is the InChIKey of 5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide?
The InChIKey is VBXLVGRCEHPVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-28-23-11-5-6-12-24(23)31-26(34)25-14-13-20(18-29-25)19-33(16-8-15-32(2)3)27(35)30-21-9-7-10-22(17-21)36-4/h5-7,9-14,17-18,28H,8,15-16,19H2,1-4H3,(H,30,35)(H,31,34).
What are the key properties of 5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide?
5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide has a molecular weight of 506.68 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)propyl-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]-N-[2-(methylamino)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 145482061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).