4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C21H28N8O — CID 155455322

About 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155455322) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 155455322
• Molecular Formula: C21H28N8O
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.24
• IUPAC Name: 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1N1C[C@]2(C)CN(Cc3ccno3)C[C@]2(C)C1
• InChI: InChI=1S/C21H28N8O/c1-15-7-22-19(25-16-8-23-27(4)9-16)26-18(15)29-13-20(2)11-28(12-21(20,3)14-29)10-17-5-6-24-30-17/h5-9H,10-14H2,1-4H3,(H,22,25,26)/t20-,21+
• InChIKey: CMKWVTWCDRTQSG-OYRHEFFESA-N
• XLogP: 2.60
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 155455322) is 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cc1cnc(Nc2cnn(C)c2)nc1N1C[C@]2(C)CN(Cc3ccno3)C[C@]2(C)C1.

What is the InChIKey of 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is CMKWVTWCDRTQSG-OYRHEFFESA-N. The full InChI is InChI=1S/C21H28N8O/c1-15-7-22-19(25-16-8-23-27(4)9-16)26-18(15)29-13-20(2)11-28(12-21(20,3)14-29)10-17-5-6-24-30-17/h5-9H,10-14H2,1-4H3,(H,22,25,26)/t20-,21+.

What are the key properties of 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 408.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,6aS)-3a,6a-dimethyl-2-(1,2-oxazol-5-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155455322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).