4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine

C18H22N6O3S — CID 71233362

IUPAC4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3n[nH]c(C)c3C)n2)c(C)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H22N6O3S/c1-10-12(3)23-24-17(10)21-16-6-7-19-18(22-16)20-14-8-13(27-4)9-15(11(14)2)28(5,25)26/h6-9H,1-5H3,(H3,19,20,21,22,23,24)
InChIKeyVHONGTGPMDTJII-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.02
Rot. Bonds6

About 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 71233362) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID71233362
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3n[nH]c(C)c3C)n2)c(C)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H22N6O3S/c1-10-12(3)23-24-17(10)21-16-6-7-19-18(22-16)20-14-8-13(27-4)9-15(11(14)2)28(5,25)26/h6-9H,1-5H3,(H3,19,20,21,22,23,24)
InChIKeyVHONGTGPMDTJII-UHFFFAOYSA-N
XLogP3.02
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53475763
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53475872
N-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 71225292
7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 53475772
3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 53475873
2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylethanol
CID 53477229
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71233489
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224801
4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine
CID 87388049
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-[3-(1,3-oxazol-2-yl)phenyl]pyrimidine-2,4-diamine
CID 53477344
2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol
CID 53477345
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224884

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 71233362) is 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3n[nH]c(C)c3C)n2)c(C)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is VHONGTGPMDTJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-10-12(3)23-24-17(10)21-16-6-7-19-18(22-16)20-14-8-13(27-4)9-15(11(14)2)28(5,25)26/h6-9H,1-5H3,(H3,19,20,21,22,23,24).
What are the key properties of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 402.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71233362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).