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

C21H26N8O2 — CID 155454999

IUPAC[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1C[C@]2(C)CN(C(=O)c3ccno3)C[C@]2(C)C1
InChIInChI=1S/C21H26N8O2/c1-14-7-22-19(25-15-8-23-27(4)9-15)26-17(14)28-10-20(2)12-29(13-21(20,3)11-28)18(30)16-5-6-24-31-16/h5-9H,10-13H2,1-4H3,(H,22,25,26)/t20-,21+
InChIKeyVVJKLSYSGHSACZ-OYRHEFFESA-N
MW422.49 g/mol
LogP2.24
Rot. Bonds4

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

[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 155454999) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is [(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID155454999
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1C[C@]2(C)CN(C(=O)c3ccno3)C[C@]2(C)C1
InChIInChI=1S/C21H26N8O2/c1-14-7-22-19(25-15-8-23-27(4)9-15)26-17(14)28-10-20(2)12-29(13-21(20,3)11-28)18(30)16-5-6-24-31-16/h5-9H,10-13H2,1-4H3,(H,22,25,26)/t20-,21+
InChIKeyVVJKLSYSGHSACZ-OYRHEFFESA-N
XLogP2.24
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone (CID 155454999) is [(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone is Cc1cnc(Nc2cnn(C)c2)nc1N1C[C@]2(C)CN(C(=O)c3ccno3)C[C@]2(C)C1.
What is the InChIKey of [(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is VVJKLSYSGHSACZ-OYRHEFFESA-N. The full InChI is InChI=1S/C21H26N8O2/c1-14-7-22-19(25-15-8-23-27(4)9-15)26-17(14)28-10-20(2)12-29(13-21(20,3)11-28)18(30)16-5-6-24-31-16/h5-9H,10-13H2,1-4H3,(H,22,25,26)/t20-,21+.
What are the key properties of [(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 422.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 155454999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).