2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C19H26N6O2 — CID 126933023

IUPAC2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1cnn(-c2cc(N3CC4CN(CC5COCCOC5)CC4C3)ncn2)c1
InChIInChI=1S/C19H26N6O2/c1-2-22-25(3-1)19-6-18(20-14-21-19)24-10-16-8-23(9-17(16)11-24)7-15-12-26-4-5-27-13-15/h1-3,6,14-17H,4-5,7-13H2
InChIKeyGKBHJCXYBUPSKG-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.69
Rot. Bonds4

About 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126933023) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126933023
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1cnn(-c2cc(N3CC4CN(CC5COCCOC5)CC4C3)ncn2)c1
InChIInChI=1S/C19H26N6O2/c1-2-22-25(3-1)19-6-18(20-14-21-19)24-10-16-8-23(9-17(16)11-24)7-15-12-26-4-5-27-13-15/h1-3,6,14-17H,4-5,7-13H2
InChIKeyGKBHJCXYBUPSKG-UHFFFAOYSA-N
XLogP0.69
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

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
5-propan-2-yl-2-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932905
2-methyl-5-[2-[5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,3-oxazole
CID 126932994
2-[2-(3-methylimidazol-4-yl)ethyl]-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933002
2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933012
5-(1-methylpyrazol-4-yl)sulfonyl-2-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932945
2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932901
2-(2-methyl-1,3-thiazol-5-yl)-1-[2-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 126932865
oxolan-3-yl-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337280
(3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172665369
2-[[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864560
(3R,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)pyrrolidin-3-ol
CID 155507113

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126933023) is 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is c1cnn(-c2cc(N3CC4CN(CC5COCCOC5)CC4C3)ncn2)c1.
What is the InChIKey of 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is GKBHJCXYBUPSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-2-22-25(3-1)19-6-18(20-14-21-19)24-10-16-8-23(9-17(16)11-24)7-15-12-26-4-5-27-13-15/h1-3,6,14-17H,4-5,7-13H2.
What are the key properties of 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 370.46 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126933023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).