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]-1,4-oxazepan-3-one

C22H31N7O2 — CID 126933234

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]-1,4-oxazepan-3-one
SMILESCc1cc(C)n(-c2cc(N3CC4CN(CCN5CCCOCC5=O)CC4C3)ncn2)n1
InChIInChI=1S/C22H31N7O2/c1-16-8-17(2)29(25-16)21-9-20(23-15-24-21)28-12-18-10-26(11-19(18)13-28)5-6-27-4-3-7-31-14-22(27)30/h8-9,15,18-19H,3-7,10-14H2,1-2H3
InChIKeyVJKLNKAQNOGMGL-UHFFFAOYSA-N
MW425.54 g/mol
LogP0.90
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]-1,4-oxazepan-3-one

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]-1,4-oxazepan-3-one (PubChem CID 126933234) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 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]-1,4-oxazepan-3-one.

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]-1,4-oxazepan-3-one
PubChem CID126933234
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
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]-1,4-oxazepan-3-one
SMILESCc1cc(C)n(-c2cc(N3CC4CN(CCN5CCCOCC5=O)CC4C3)ncn2)n1
InChIInChI=1S/C22H31N7O2/c1-16-8-17(2)29(25-16)21-9-20(23-15-24-21)28-12-18-10-26(11-19(18)13-28)5-6-27-4-3-7-31-14-22(27)30/h8-9,15,18-19H,3-7,10-14H2,1-2H3
InChIKeyVJKLNKAQNOGMGL-UHFFFAOYSA-N
XLogP0.90
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 50.90
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]-1,4-oxazepan-3-one with MolForge

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Related Compounds

1-[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]pyrrolidin-2-one
CID 126933238
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
5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933126
4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one
CID 126931852
2-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933102
2-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933117
2-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 163346814
5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-[(6-methylpyrazin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933185
5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933230
2-[(2,5-difluorophenyl)methyl]-5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933134
2-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933106
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methylpropyl)azetidine-3-carboxamide
CID 121168871

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]-1,4-oxazepan-3-one?
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]-1,4-oxazepan-3-one (CID 126933234) 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]-1,4-oxazepan-3-one.
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]-1,4-oxazepan-3-one?
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]-1,4-oxazepan-3-one is Cc1cc(C)n(-c2cc(N3CC4CN(CCN5CCCOCC5=O)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]-1,4-oxazepan-3-one?
The InChIKey is VJKLNKAQNOGMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-16-8-17(2)29(25-16)21-9-20(23-15-24-21)28-12-18-10-26(11-19(18)13-28)5-6-27-4-3-7-31-14-22(27)30/h8-9,15,18-19H,3-7,10-14H2,1-2H3.
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]-1,4-oxazepan-3-one?
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]-1,4-oxazepan-3-one has a molecular weight of 425.54 g/mol, XLogP of 0.90, 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]-1,4-oxazepan-3-one is sourced from PubChem (CID 126933234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).