N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide

C24H28N6O4S — CID 58081310

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C24H28N6O4S/c1-15-9-22(25)28-16(2)21(15)11-26-23(31)19-10-27-30(13-19)12-17-3-5-18(6-4-17)24(32)29-20-7-8-35(33,34)14-20/h3-6,9-10,13,20H,7-8,11-12,14H2,1-2H3,(H2,25,28)(H,26,31)(H,29,32)
InChIKeyKBULNAMTSRWGCU-UHFFFAOYSA-N
MW496.59 g/mol
LogP1.37
Rot. Bonds7

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 58081310) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID58081310
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C24H28N6O4S/c1-15-9-22(25)28-16(2)21(15)11-26-23(31)19-10-27-30(13-19)12-17-3-5-18(6-4-17)24(32)29-20-7-8-35(33,34)14-20/h3-6,9-10,13,20H,7-8,11-12,14H2,1-2H3,(H2,25,28)(H,26,31)(H,29,32)
InChIKeyKBULNAMTSRWGCU-UHFFFAOYSA-N
XLogP1.37
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(6-Amino-2,4-Dimethylpyridin-3-Yl)methyl]-1-({4-[(1h-Pyrazol-1-Yl)methyl]phenyl}methyl)-1h-Pyrazole-4-Carboxamide
CID 58081298
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
CID 118733359
N-{1-[Amino(oxo)acetyl]pentyl}-2-(3-phenyl-1H-pyrazol-1-yl)nicotinamide
CID 25157358
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 56836410
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 58081164
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 58081264
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118045964
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 134130781
Antitumor agent-51
CID 163321926
3-[3-(4-methyl-2-pyridinyl)-4-oxo-1,3-thiazolidin-2-yl]-N-(4-pyrazol-1-ylbutyl)benzamide
CID 168269023
3-(4-oxo-3-pyridin-2-yl-1,3-thiazolidin-2-yl)-N-(4-pyrazol-1-ylbutyl)benzamide
CID 168282637
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1-phenylethyl)pyrazole-4-carboxamide
CID 56835860

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide (CID 58081310) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is KBULNAMTSRWGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-15-9-22(25)28-16(2)21(15)11-26-23(31)19-10-27-30(13-19)12-17-3-5-18(6-4-17)24(32)29-20-7-8-35(33,34)14-20/h3-6,9-10,13,20H,7-8,11-12,14H2,1-2H3,(H2,25,28)(H,26,31)(H,29,32).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58081310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).