4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine

C21H31N7O — CID 126933129

IUPAC4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine
SMILESCc1cc(C)n(-c2cc(N3CC4CN(CCN5CCOCC5)CC4C3)ncn2)n1
InChIInChI=1S/C21H31N7O/c1-16-9-17(2)28(24-16)21-10-20(22-15-23-21)27-13-18-11-26(12-19(18)14-27)4-3-25-5-7-29-8-6-25/h9-10,15,18-19H,3-8,11-14H2,1-2H3
InChIKeyZQQBJDFOKTWFHR-UHFFFAOYSA-N
MW397.53 g/mol
LogP0.98
Rot. Bonds5

About 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine

4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine (PubChem CID 126933129) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine
PubChem CID126933129
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine
SMILESCc1cc(C)n(-c2cc(N3CC4CN(CCN5CCOCC5)CC4C3)ncn2)n1
InChIInChI=1S/C21H31N7O/c1-16-9-17(2)28(24-16)21-10-20(22-15-23-21)27-13-18-11-26(12-19(18)14-27)4-3-25-5-7-29-8-6-25/h9-10,15,18-19H,3-8,11-14H2,1-2H3
InChIKeyZQQBJDFOKTWFHR-UHFFFAOYSA-N
XLogP0.98
TPSA62.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine (CID 126933129) is 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine is Cc1cc(C)n(-c2cc(N3CC4CN(CCN5CCOCC5)CC4C3)ncn2)n1.
What is the InChIKey of 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine?
The InChIKey is ZQQBJDFOKTWFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-16-9-17(2)28(24-16)21-10-20(22-15-23-21)27-13-18-11-26(12-19(18)14-27)4-3-25-5-7-29-8-6-25/h9-10,15,18-19H,3-8,11-14H2,1-2H3.
What are the key properties of 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine?
4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine has a molecular weight of 397.53 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine is sourced from PubChem (CID 126933129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).