N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide

C26H26N6O3S — CID 134820907

IUPACN-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1
InChIInChI=1S/C26H26N6O3S/c1-17-11-18(2)29-26(28-17)36-16-24(33)30-22-6-4-5-19(12-22)15-35-23-9-7-21(8-10-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyNPUWKDPBMLZNJM-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.39
Rot. Bonds9

About N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide

N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 134820907) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID134820907
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC NameN-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1
InChIInChI=1S/C26H26N6O3S/c1-17-11-18(2)29-26(28-17)36-16-24(33)30-22-6-4-5-19(12-22)15-35-23-9-7-21(8-10-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyNPUWKDPBMLZNJM-UHFFFAOYSA-N
XLogP4.39
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 56835923
N-(4-ethoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1220734
US11344549, Example 159
CID 141747751
N-(4-Benzyloxy-phenyl)-2-(1-pyridin-3-yl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452324
2-({6-Benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 4072423
N-(4-methoxyphenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532034
N-(4-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532102
N-(4-ethoxyphenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20913550
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
6-Amino-5-[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2127032

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide (CID 134820907) is N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide is Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1.
What is the InChIKey of N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is NPUWKDPBMLZNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-17-11-18(2)29-26(28-17)36-16-24(33)30-22-6-4-5-19(12-22)15-35-23-9-7-21(8-10-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide?
N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]methoxy]phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134820907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).