2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C21H35N5 — CID 126932087

IUPAC2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)c1cc(N2CC3CN(CCN4CCCCCC4)CC3C2)ncn1
InChIInChI=1S/C21H35N5/c1-17(2)20-11-21(23-16-22-20)26-14-18-12-25(13-19(18)15-26)10-9-24-7-5-3-4-6-8-24/h11,16-19H,3-10,12-15H2,1-2H3
InChIKeyLHFYPOGXFHYLHL-UHFFFAOYSA-N
MW357.55 g/mol
LogP2.84
Rot. Bonds5

About 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126932087) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126932087
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)c1cc(N2CC3CN(CCN4CCCCCC4)CC3C2)ncn1
InChIInChI=1S/C21H35N5/c1-17(2)20-11-21(23-16-22-20)26-14-18-12-25(13-19(18)15-26)10-9-24-7-5-3-4-6-8-24/h11,16-19H,3-10,12-15H2,1-2H3
InChIKeyLHFYPOGXFHYLHL-UHFFFAOYSA-N
XLogP2.84
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane
CID 55184602
2-[2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-oxazole
CID 126932211
2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932911
(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97402573
1-methyl-6-[[5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]pyrimidin-2-one
CID 126932111
5-(6-propan-2-ylpyrimidin-4-yl)-2-(pyridazin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932136
2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932181
4-propan-2-yl-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine
CID 72871048
N-cyclopentyl-2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 126931972
2,5-dimethyl-6-[2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-4-one
CID 126932264
2-methyl-4-[2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 126932259
5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932019

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126932087) is 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)c1cc(N2CC3CN(CCN4CCCCCC4)CC3C2)ncn1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is LHFYPOGXFHYLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c1-17(2)20-11-21(23-16-22-20)26-14-18-12-25(13-19(18)15-26)10-9-24-7-5-3-4-6-8-24/h11,16-19H,3-10,12-15H2,1-2H3.
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 357.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126932087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).