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

C22H28N6O3S — CID 146047389

IUPAC6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCN1NC2NC(Nc3ccc(C4CC4)cn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C22H28N6O3S/c1-28-22(29)20-16(24-15-5-3-4-6-17(15)32(2,30)31)11-19(26-21(20)27-28)25-18-10-9-14(12-23-18)13-7-8-13/h3-6,9-10,12-13,16,19-21,24,26-27H,7-8,11H2,1-2H3,(H,23,25)
InChIKeyQDZIIWJEUJINGN-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.49
Rot. Bonds6

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

6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047389) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047389
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCN1NC2NC(Nc3ccc(C4CC4)cn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C22H28N6O3S/c1-28-22(29)20-16(24-15-5-3-4-6-17(15)32(2,30)31)11-19(26-21(20)27-28)25-18-10-9-14(12-23-18)13-7-8-13/h3-6,9-10,12-13,16,19-21,24,26-27H,7-8,11H2,1-2H3,(H,23,25)
InChIKeyQDZIIWJEUJINGN-UHFFFAOYSA-N
XLogP1.49
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 146012046
CID 146012046
CID 146012048
CID 146012048
CID 146012049
CID 146012049
CID 146047353
CID 146047353
CID 146047359
CID 146047359
CID 146047411
CID 146047411
CID 146047418
CID 146047418
CID 155883913
CID 155883913
CID 146012047
CID 146012047
CID 146012052
CID 146012052
CID 146012053
CID 146012053
CID 146047354
CID 146047354

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047389) is 6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is CN1NC2NC(Nc3ccc(C4CC4)cn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O.
What is the InChIKey of 6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is QDZIIWJEUJINGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-28-22(29)20-16(24-15-5-3-4-6-17(15)32(2,30)31)11-19(26-21(20)27-28)25-18-10-9-14(12-23-18)13-7-8-13/h3-6,9-10,12-13,16,19-21,24,26-27H,7-8,11H2,1-2H3,(H,23,25).
What are the key properties of 6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 456.57 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).