8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

C19H22N4O2 — CID 123289473

IUPAC8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
SMILESCOC1CCN(c2cc(C3=Nc4ccc(OC(C)C)cc43)ncn2)C1
InChIInChI=1S/C19H22N4O2/c1-12(2)25-13-4-5-16-15(8-13)19(22-16)17-9-18(21-11-20-17)23-7-6-14(10-23)24-3/h4-5,8-9,11-12,14H,6-7,10H2,1-3H3
InChIKeyBELYNPPSDOSEQY-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.97
Rot. Bonds5

About 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (PubChem CID 123289473) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.

Molecular Properties

Compound Name8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
PubChem CID123289473
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
SMILESCOC1CCN(c2cc(C3=Nc4ccc(OC(C)C)cc43)ncn2)C1
InChIInChI=1S/C19H22N4O2/c1-12(2)25-13-4-5-16-15(8-13)19(22-16)17-9-18(21-11-20-17)23-7-6-14(10-23)24-3/h4-5,8-9,11-12,14H,6-7,10H2,1-3H3
InChIKeyBELYNPPSDOSEQY-UHFFFAOYSA-N
XLogP2.97
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene with MolForge

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Related Compounds

8-[6-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]-3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123166024
8-[2-(3-methoxypiperidin-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123724651
N-propan-2-yl-2-[4-[6-(3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 123166073
3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 90399905
1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 123868852
3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
CID 159514532
1-[6-[3-(1-ethylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-amine
CID 123799137
3-(1-methylcyclopropyl)oxy-8-[6-(3-methyl-4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123401482
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
CID 157245093
8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123930604
4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 123557482
3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
CID 158756160

Frequently Asked Questions

What is the IUPAC name of 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
The IUPAC name of 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (CID 123289473) is 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.
What is the SMILES notation for 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
The canonical SMILES for 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is COC1CCN(c2cc(C3=Nc4ccc(OC(C)C)cc43)ncn2)C1.
What is the InChIKey of 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
The InChIKey is BELYNPPSDOSEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12(2)25-13-4-5-16-15(8-13)19(22-16)17-9-18(21-11-20-17)23-7-6-14(10-23)24-3/h4-5,8-9,11-12,14H,6-7,10H2,1-3H3.
What are the key properties of 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene has a molecular weight of 338.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is sourced from PubChem (CID 123289473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).