4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C20H26ClN7O3S — CID 146047406

IUPAC4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cc(NC2CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc(C)n1
InChIInChI=1S/C20H26ClN7O3S/c1-10-7-16(23-11(2)22-10)25-17-9-14(18-19(26-17)27-28(3)20(18)29)24-13-6-5-12(21)8-15(13)32(4,30)31/h5-8,14,17-19,24,26-27H,9H2,1-4H3,(H,22,23,25)
InChIKeyRRNMOQQLVBWWDX-UHFFFAOYSA-N
MW479.99 g/mol
LogP1.28
Rot. Bonds5

About 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047406) has the molecular formula C20H26ClN7O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047406
Molecular FormulaC20H26ClN7O3S
Molecular Weight479.99 g/mol
Exact Mass479.15
IUPAC Name4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cc(NC2CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc(C)n1
InChIInChI=1S/C20H26ClN7O3S/c1-10-7-16(23-11(2)22-10)25-17-9-14(18-19(26-17)27-28(3)20(18)29)24-13-6-5-12(21)8-15(13)32(4,30)31/h5-8,14,17-19,24,26-27H,9H2,1-4H3,(H,22,23,25)
InChIKeyRRNMOQQLVBWWDX-UHFFFAOYSA-N
XLogP1.28
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one with MolForge

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Related Compounds

CID 146047359
CID 146047359
CID 146047411
CID 146047411
CID 146047412
CID 146047412
CID 146047354
CID 146047354
CID 146047358
CID 146047358
CID 146047388
CID 146047388
CID 146047400
CID 146047400
CID 146047408
CID 146047408
CID 146047409
CID 146047409
CID 146047410
CID 146047410
CID 134438584
CID 134438584
CID 134438784
CID 134438784

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047406) is 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1cc(NC2CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc(C)n1.
What is the InChIKey of 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is RRNMOQQLVBWWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O3S/c1-10-7-16(23-11(2)22-10)25-17-9-14(18-19(26-17)27-28(3)20(18)29)24-13-6-5-12(21)8-15(13)32(4,30)31/h5-8,14,17-19,24,26-27H,9H2,1-4H3,(H,22,23,25).
What are the key properties of 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 479.99 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).