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

C20H23ClN8O2 — CID 155454994

IUPAC[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(C(=O)c5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H23ClN8O2/c1-19-9-28(10-20(19,2)12-29(11-19)17(30)15-4-5-24-31-15)16-14(21)7-22-18(26-16)25-13-6-23-27(3)8-13/h4-8H,9-12H2,1-3H3,(H,22,25,26)/t19-,20+
InChIKeyULUFBTAGXRFPFO-BGYRXZFFSA-N
MW442.91 g/mol
LogP2.58
Rot. Bonds4

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

[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 155454994) has the molecular formula C20H23ClN8O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID155454994
Molecular FormulaC20H23ClN8O2
Molecular Weight442.91 g/mol
Exact Mass442.16
IUPAC Name[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(C(=O)c5ccno5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H23ClN8O2/c1-19-9-28(10-20(19,2)12-29(11-19)17(30)15-4-5-24-31-15)16-14(21)7-22-18(26-16)25-13-6-23-27(3)8-13/h4-8H,9-12H2,1-3H3,(H,22,25,26)/t19-,20+
InChIKeyULUFBTAGXRFPFO-BGYRXZFFSA-N
XLogP2.58
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[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)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone (CID 155454994) is [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone is Cn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(C(=O)c5ccno5)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is ULUFBTAGXRFPFO-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H23ClN8O2/c1-19-9-28(10-20(19,2)12-29(11-19)17(30)15-4-5-24-31-15)16-14(21)7-22-18(26-16)25-13-6-23-27(3)8-13/h4-8H,9-12H2,1-3H3,(H,22,25,26)/t19-,20+.
What are the key properties of [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone?
[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 442.91 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 155454994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).