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

C23H29N5O — CID 123401482

IUPAC3-(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
SMILESCC(C)N1CCN(c2cc(C3=Nc4ccc(OC5(C)CC5)cc43)ncn2)CC1C
InChIInChI=1S/C23H29N5O/c1-15(2)28-10-9-27(13-16(28)3)21-12-20(24-14-25-21)22-18-11-17(5-6-19(18)26-22)29-23(4)7-8-23/h5-6,11-12,14-16H,7-10,13H2,1-4H3
InChIKeyRSAVPLHDHNRPHT-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.81
Rot. Bonds5

About 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

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 (PubChem CID 123401482) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID123401482
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name3-(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
SMILESCC(C)N1CCN(c2cc(C3=Nc4ccc(OC5(C)CC5)cc43)ncn2)CC1C
InChIInChI=1S/C23H29N5O/c1-15(2)28-10-9-27(13-16(28)3)21-12-20(24-14-25-21)22-18-11-17(5-6-19(18)26-22)29-23(4)7-8-23/h5-6,11-12,14-16H,7-10,13H2,1-4H3
InChIKeyRSAVPLHDHNRPHT-UHFFFAOYSA-N
XLogP3.81
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 147980565
3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
CID 159514532
2-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 158121251
4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene
CID 123271254
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
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
[2-[1-[6-[(3R)-4-(1,1-difluoropropan-2-yl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine
CID 90400269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCN(c2cc(C3=Nc4ccc(OC5(C)CC5)cc43)ncn2)CC1C.
What is the InChIKey of 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?
The InChIKey is RSAVPLHDHNRPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-15(2)28-10-9-27(13-16(28)3)21-12-20(24-14-25-21)22-18-11-17(5-6-19(18)26-22)29-23(4)7-8-23/h5-6,11-12,14-16H,7-10,13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 391.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123401482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).