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

C20H26N6O3S — CID 146047384

IUPAC2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccnc(NC2CC(Nc3ccccc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)c1
InChIInChI=1S/C20H26N6O3S/c1-12-8-9-21-16(10-12)23-17-11-14(18-19(24-17)25-26(2)20(18)27)22-13-6-4-5-7-15(13)30(3,28)29/h4-10,14,17-19,22,24-25H,11H2,1-3H3,(H,21,23)
InChIKeyNNHKKYSNSPNUSL-UHFFFAOYSA-N
MW430.53 g/mol
LogP0.92
Rot. Bonds5

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

2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047384) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047384
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccnc(NC2CC(Nc3ccccc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)c1
InChIInChI=1S/C20H26N6O3S/c1-12-8-9-21-16(10-12)23-17-11-14(18-19(24-17)25-26(2)20(18)27)22-13-6-4-5-7-15(13)30(3,28)29/h4-10,14,17-19,22,24-25H,11H2,1-3H3,(H,21,23)
InChIKeyNNHKKYSNSPNUSL-UHFFFAOYSA-N
XLogP0.92
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-methyl-6-[(4-methyl-2-pyridinyl)amino]-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 146047412
CID 146047412
CID 146047418
CID 146047418
CID 75201718
CID 75201718
CID 155883913
CID 155883913
CID 146012047
CID 146012047
CID 146012052
CID 146012052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047384) is 2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1ccnc(NC2CC(Nc3ccccc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)c1.
What is the InChIKey of 2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is NNHKKYSNSPNUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-12-8-9-21-16(10-12)23-17-11-14(18-19(24-17)25-26(2)20(18)27)22-13-6-4-5-7-15(13)30(3,28)29/h4-10,14,17-19,22,24-25H,11H2,1-3H3,(H,21,23).
What are the key properties of 2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 430.53 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).