4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C24H32N6O4S — CID 146047417

IUPAC4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccnc(NC2CC(Nc3ccc(C4CC4)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)c1
InChIInChI=1S/C24H32N6O4S/c1-30-24(31)22-18(26-17-7-6-16(15-4-5-15)11-19(17)35(3,32)33)12-21(28-23(22)29-30)27-20-10-14(13-34-2)8-9-25-20/h6-11,15,18,21-23,26,28-29H,4-5,12-13H2,1-3H3,(H,25,27)
InChIKeyQIZWULWBUBUHOA-UHFFFAOYSA-N
MW500.63 g/mol
LogP1.64
Rot. Bonds8

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

4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047417) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]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-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047417
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC Name4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccnc(NC2CC(Nc3ccc(C4CC4)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)c1
InChIInChI=1S/C24H32N6O4S/c1-30-24(31)22-18(26-17-7-6-16(15-4-5-15)11-19(17)35(3,32)33)12-21(28-23(22)29-30)27-20-10-14(13-34-2)8-9-25-20/h6-11,15,18,21-23,26,28-29H,4-5,12-13H2,1-3H3,(H,25,27)
InChIKeyQIZWULWBUBUHOA-UHFFFAOYSA-N
XLogP1.64
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]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-[[4-(methoxymethyl)-2-pyridinyl]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-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047417) is 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]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-[[4-(methoxymethyl)-2-pyridinyl]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-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COCc1ccnc(NC2CC(Nc3ccc(C4CC4)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)c1.
What is the InChIKey of 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is QIZWULWBUBUHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-30-24(31)22-18(26-17-7-6-16(15-4-5-15)11-19(17)35(3,32)33)12-21(28-23(22)29-30)27-20-10-14(13-34-2)8-9-25-20/h6-11,15,18,21-23,26,28-29H,4-5,12-13H2,1-3H3,(H,25,27).
What are the key properties of 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 500.63 g/mol, XLogP of 1.64, 8 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-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).