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

C24H33N7O3S — CID 146047364

IUPAC2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCN1NC2NC(Nc3ccc(N4CCCCC4)cn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C24H33N7O3S/c1-30-24(32)22-18(26-17-8-4-5-9-19(17)35(2,33)34)14-21(28-23(22)29-30)27-20-11-10-16(15-25-20)31-12-6-3-7-13-31/h4-5,8-11,15,18,21-23,26,28-29H,3,6-7,12-14H2,1-2H3,(H,25,27)
InChIKeyVHTQNVGEKGWOPQ-UHFFFAOYSA-N
MW499.64 g/mol
LogP1.61
Rot. Bonds6

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

2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047364) has the molecular formula C24H33N7O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047364
Molecular FormulaC24H33N7O3S
Molecular Weight499.64 g/mol
Exact Mass499.24
IUPAC Name2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCN1NC2NC(Nc3ccc(N4CCCCC4)cn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C24H33N7O3S/c1-30-24(32)22-18(26-17-8-4-5-9-19(17)35(2,33)34)14-21(28-23(22)29-30)27-20-11-10-16(15-25-20)31-12-6-3-7-13-31/h4-5,8-11,15,18,21-23,26,28-29H,3,6-7,12-14H2,1-2H3,(H,25,27)
InChIKeyVHTQNVGEKGWOPQ-UHFFFAOYSA-N
XLogP1.61
TPSA118.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-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 2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047364) is 2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is CN1NC2NC(Nc3ccc(N4CCCCC4)cn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O.
What is the InChIKey of 2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is VHTQNVGEKGWOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3S/c1-30-24(32)22-18(26-17-8-4-5-9-19(17)35(2,33)34)14-21(28-23(22)29-30)27-20-11-10-16(15-25-20)31-12-6-3-7-13-31/h4-5,8-11,15,18,21-23,26,28-29H,3,6-7,12-14H2,1-2H3,(H,25,27).
What are the key properties of 2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 499.64 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfonylanilino)-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).