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

C19H22N8O2 — CID 164735788

IUPAC[(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
SMILESCn1cc(Nc2nccc(N3C[C@@H]4CN(C(=O)c5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C19H22N8O2/c1-19-11-26(8-13(19)9-27(12-19)17(28)15-3-6-22-29-15)16-4-5-20-18(24-16)23-14-7-21-25(2)10-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,23,24)/t13-,19+/m1/s1
InChIKeyTYNKFPHFWOWKNM-YJYMSZOUSA-N
MW394.44 g/mol
LogP1.54
Rot. Bonds4

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

[(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 164735788) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is [(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID164735788
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name[(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
SMILESCn1cc(Nc2nccc(N3C[C@@H]4CN(C(=O)c5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C19H22N8O2/c1-19-11-26(8-13(19)9-27(12-19)17(28)15-3-6-22-29-15)16-4-5-20-18(24-16)23-14-7-21-25(2)10-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,23,24)/t13-,19+/m1/s1
InChIKeyTYNKFPHFWOWKNM-YJYMSZOUSA-N
XLogP1.54
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone (CID 164735788) is [(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone is Cn1cc(Nc2nccc(N3C[C@@H]4CN(C(=O)c5ccno5)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of [(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is TYNKFPHFWOWKNM-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-19-11-26(8-13(19)9-27(12-19)17(28)15-3-6-22-29-15)16-4-5-20-18(24-16)23-14-7-21-25(2)10-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,23,24)/t13-,19+/m1/s1.
What are the key properties of [(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
[(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 394.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 164735788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).