5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C26H36N6O4S — CID 118404584

IUPAC5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1cccc(S(=O)(=O)N2CCC[C@@H](NC(=O)N3Cc4nc(NC5CCOCC5)ncc4C3(C)C)C2)c1
InChIInChI=1S/C26H36N6O4S/c1-18-6-4-8-21(14-18)37(34,35)31-11-5-7-20(16-31)29-25(33)32-17-23-22(26(32,2)3)15-27-24(30-23)28-19-9-12-36-13-10-19/h4,6,8,14-15,19-20H,5,7,9-13,16-17H2,1-3H3,(H,29,33)(H,27,28,30)/t20-/m1/s1
InChIKeyAUTYSSIEKOXZFN-HXUWFJFHSA-N
MW528.68 g/mol
LogP2.99
Rot. Bonds5

About 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404584) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404584
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Name5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1cccc(S(=O)(=O)N2CCC[C@@H](NC(=O)N3Cc4nc(NC5CCOCC5)ncc4C3(C)C)C2)c1
InChIInChI=1S/C26H36N6O4S/c1-18-6-4-8-21(14-18)37(34,35)31-11-5-7-20(16-31)29-25(33)32-17-23-22(26(32,2)3)15-27-24(30-23)28-19-9-12-36-13-10-19/h4,6,8,14-15,19-20H,5,7,9-13,16-17H2,1-3H3,(H,29,33)(H,27,28,30)/t20-/m1/s1
InChIKeyAUTYSSIEKOXZFN-HXUWFJFHSA-N
XLogP2.99
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404584) is 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is Cc1cccc(S(=O)(=O)N2CCC[C@@H](NC(=O)N3Cc4nc(NC5CCOCC5)ncc4C3(C)C)C2)c1.
What is the InChIKey of 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is AUTYSSIEKOXZFN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-18-6-4-8-21(14-18)37(34,35)31-11-5-7-20(16-31)29-25(33)32-17-23-22(26(32,2)3)15-27-24(30-23)28-19-9-12-36-13-10-19/h4,6,8,14-15,19-20H,5,7,9-13,16-17H2,1-3H3,(H,29,33)(H,27,28,30)/t20-/m1/s1.
What are the key properties of 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).