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

C20H23N5O — CID 123799137

IUPAC1-[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
SMILESCCC1(Oc2ccc3c(c2)C(c2cc(N4CCC(N)C4)ncn2)=N3)CC1
InChIInChI=1S/C20H23N5O/c1-2-20(6-7-20)26-14-3-4-16-15(9-14)19(24-16)17-10-18(23-12-22-17)25-8-5-13(21)11-25/h3-4,9-10,12-13H,2,5-8,11,21H2,1H3
InChIKeyPTHZGCZVMDJIGS-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.82
Rot. Bonds5

About 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

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 (PubChem CID 123799137) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123799137
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-[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
SMILESCCC1(Oc2ccc3c(c2)C(c2cc(N4CCC(N)C4)ncn2)=N3)CC1
InChIInChI=1S/C20H23N5O/c1-2-20(6-7-20)26-14-3-4-16-15(9-14)19(24-16)17-10-18(23-12-22-17)25-8-5-13(21)11-25/h3-4,9-10,12-13H,2,5-8,11,21H2,1H3
InChIKeyPTHZGCZVMDJIGS-UHFFFAOYSA-N
XLogP2.82
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-[6-[3-(1-ethylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 123572886
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-(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
(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 147343969
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
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
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
3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
CID 159514532
1-[6-(furan-3-yl)pyrimidin-4-yl]pyrrolidin-3-amine
CID 126848521
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
4-[6-[6-[1-(methoxymethyl)cyclopropyl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 161078113
1-(4-methoxy-2-pyridinyl)pyrrolidin-3-amine
CID 83618665

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(Oc2ccc3c(c2)C(c2cc(N4CCC(N)C4)ncn2)=N3)CC1.
What is the InChIKey of 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?
The InChIKey is PTHZGCZVMDJIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-2-20(6-7-20)26-14-3-4-16-15(9-14)19(24-16)17-10-18(23-12-22-17)25-8-5-13(21)11-25/h3-4,9-10,12-13H,2,5-8,11,21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 349.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123799137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).