(3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C13H16N6O — CID 163305317

IUPAC(3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCc1nc(N2C[C@@H]3CNC(=O)[C@@H]3C2)c2cnn(C)c2n1
InChIInChI=1S/C13H16N6O/c1-7-16-11-9(4-15-18(11)2)12(17-7)19-5-8-3-14-13(20)10(8)6-19/h4,8,10H,3,5-6H2,1-2H3,(H,14,20)/t8-,10+/m0/s1
InChIKeyWWPXUWAMLXUUHJ-WCBMZHEXSA-N
MW272.31 g/mol
LogP-0.15
Rot. Bonds1

About (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 163305317) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID163305317
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name(3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCc1nc(N2C[C@@H]3CNC(=O)[C@@H]3C2)c2cnn(C)c2n1
InChIInChI=1S/C13H16N6O/c1-7-16-11-9(4-15-18(11)2)12(17-7)19-5-8-3-14-13(20)10(8)6-19/h4,8,10H,3,5-6H2,1-2H3,(H,14,20)/t8-,10+/m0/s1
InChIKeyWWPXUWAMLXUUHJ-WCBMZHEXSA-N
XLogP-0.15
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one 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 (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 163305317) is (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is Cc1nc(N2C[C@@H]3CNC(=O)[C@@H]3C2)c2cnn(C)c2n1.
What is the InChIKey of (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is WWPXUWAMLXUUHJ-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H16N6O/c1-7-16-11-9(4-15-18(11)2)12(17-7)19-5-8-3-14-13(20)10(8)6-19/h4,8,10H,3,5-6H2,1-2H3,(H,14,20)/t8-,10+/m0/s1.
What are the key properties of (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 272.31 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 163305317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).