4-(4-cyclopropyl-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

C23H31N7O3S — CID 146047409

IUPAC4-(4-cyclopropyl-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(C4CC4)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc(C)n1
InChIInChI=1S/C23H31N7O3S/c1-12-9-19(25-13(2)24-12)27-20-11-17(21-22(28-20)29-30(3)23(21)31)26-16-8-7-15(14-5-6-14)10-18(16)34(4,32)33/h7-10,14,17,20-22,26,28-29H,5-6,11H2,1-4H3,(H,24,25,27)
InChIKeyGLSIATUXJRFVFQ-UHFFFAOYSA-N
MW485.61 g/mol
LogP1.51
Rot. Bonds6

About 4-(4-cyclopropyl-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-cyclopropyl-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 146047409) has the molecular formula C23H31N7O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-(4-cyclopropyl-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-cyclopropyl-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 CID146047409
Molecular FormulaC23H31N7O3S
Molecular Weight485.61 g/mol
Exact Mass485.22
IUPAC Name4-(4-cyclopropyl-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(C4CC4)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc(C)n1
InChIInChI=1S/C23H31N7O3S/c1-12-9-19(25-13(2)24-12)27-20-11-17(21-22(28-20)29-30(3)23(21)31)26-16-8-7-15(14-5-6-14)10-18(16)34(4,32)33/h7-10,14,17,20-22,26,28-29H,5-6,11H2,1-4H3,(H,24,25,27)
InChIKeyGLSIATUXJRFVFQ-UHFFFAOYSA-N
XLogP1.51
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(4-cyclopropyl-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-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-cyclopropyl-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 146047409) is 4-(4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C4CC4)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc(C)n1.
What is the InChIKey of 4-(4-cyclopropyl-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 GLSIATUXJRFVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S/c1-12-9-19(25-13(2)24-12)27-20-11-17(21-22(28-20)29-30(3)23(21)31)26-16-8-7-15(14-5-6-14)10-18(16)34(4,32)33/h7-10,14,17,20-22,26,28-29H,5-6,11H2,1-4H3,(H,24,25,27).
What are the key properties of 4-(4-cyclopropyl-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-cyclopropyl-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 485.61 g/mol, XLogP of 1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyl-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 146047409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).