1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone

C26H30ClN7O5S — CID 134219650

IUPAC1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone
SMILESCOc1cc(N2C=NN(C(=O)CO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H30ClN7O5S/c1-16(2)40(37,38)23-8-6-5-7-19(23)30-25-18(27)13-28-26(32-25)31-20-11-17(3)21(12-22(20)39-4)33-9-10-34(29-15-33)24(36)14-35/h5-8,11-13,15-16,35H,9-10,14H2,1-4H3,(H2,28,30,31,32)
InChIKeyHILGNZAAHGXOLW-UHFFFAOYSA-N
MW588.09 g/mol
LogP3.70
Rot. Bonds9

About 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone

1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone (PubChem CID 134219650) has the molecular formula C26H30ClN7O5S and a molecular weight of 588.09 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone
PubChem CID134219650
Molecular FormulaC26H30ClN7O5S
Molecular Weight588.09 g/mol
Exact Mass587.17
IUPAC Name1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone
SMILESCOc1cc(N2C=NN(C(=O)CO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H30ClN7O5S/c1-16(2)40(37,38)23-8-6-5-7-19(23)30-25-18(27)13-28-26(32-25)31-20-11-17(3)21(12-22(20)39-4)33-9-10-34(29-15-33)24(36)14-35/h5-8,11-13,15-16,35H,9-10,14H2,1-4H3,(H2,28,30,31,32)
InChIKeyHILGNZAAHGXOLW-UHFFFAOYSA-N
XLogP3.70
TPSA149.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.09
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
2-N-[4-(1-amino-2-methylpropan-2-yl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449966
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
2-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66829528
5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide
CID 162104197
2-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 162672561
2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetamide
CID 155563060
5-chloro-2-N-(7-methoxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 162643913
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone (CID 134219650) is 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone is COc1cc(N2C=NN(C(=O)CO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone?
The InChIKey is HILGNZAAHGXOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O5S/c1-16(2)40(37,38)23-8-6-5-7-19(23)30-25-18(27)13-28-26(32-25)31-20-11-17(3)21(12-22(20)39-4)33-9-10-34(29-15-33)24(36)14-35/h5-8,11-13,15-16,35H,9-10,14H2,1-4H3,(H2,28,30,31,32).
What are the key properties of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone?
1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone has a molecular weight of 588.09 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 134219650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).