[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone

C16H22N4O — CID 97402596

IUPAC[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C16H22N4O/c21-15(12-3-1-4-12)20-9-13-5-8-19(10-14(13)11-20)16-17-6-2-7-18-16/h2,6-7,12-14H,1,3-5,8-11H2/t13-,14+/m0/s1
InChIKeyZGGUYBIBUJKZSO-UONOGXRCSA-N
MW286.38 g/mol
LogP1.56
Rot. Bonds2

About [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone

[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone (PubChem CID 97402596) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
PubChem CID97402596
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C16H22N4O/c21-15(12-3-1-4-12)20-9-13-5-8-19(10-14(13)11-20)16-17-6-2-7-18-16/h2,6-7,12-14H,1,3-5,8-11H2/t13-,14+/m0/s1
InChIKeyZGGUYBIBUJKZSO-UONOGXRCSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone with MolForge

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Related Compounds

[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 97377128
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
CID 124794019
[1-(1-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
(3,5-dimethylpiperidin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952772
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 111561597
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 171992769
2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154340043
1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 171153216
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
4-(1-pyrimidin-2-ylpiperidine-4-carbonyl)piperazin-2-one
CID 110090146

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone?
The IUPAC name of [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone (CID 97402596) is [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone?
The canonical SMILES for [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone is O=C(C1CCC1)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone?
The InChIKey is ZGGUYBIBUJKZSO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N4O/c21-15(12-3-1-4-12)20-9-13-5-8-19(10-14(13)11-20)16-17-6-2-7-18-16/h2,6-7,12-14H,1,3-5,8-11H2/t13-,14+/m0/s1.
What are the key properties of [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone?
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone has a molecular weight of 286.38 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone is sourced from PubChem (CID 97402596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).