4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C17H14N6O — CID 123381435

IUPAC4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C#N)c13)=CN=2
InChIInChI=1S/C17H14N6O/c1-9(2)24-14-4-12-10(6-19-12)3-13(14)23-17-15-11(5-18)7-20-16(15)21-8-22-17/h3-4,6-9H,1-2H3,(H2,20,21,22,23)
InChIKeyJVBIXPUPODVZOX-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.73
Rot. Bonds4

About 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 123381435) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID123381435
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C#N)c13)=CN=2
InChIInChI=1S/C17H14N6O/c1-9(2)24-14-4-12-10(6-19-12)3-13(14)23-17-15-11(5-18)7-20-16(15)21-8-22-17/h3-4,6-9H,1-2H3,(H2,20,21,22,23)
InChIKeyJVBIXPUPODVZOX-UHFFFAOYSA-N
XLogP1.73
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-(hydroxyamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 143260927
4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-methyl-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 159402019
4-(4-propan-2-ylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 123691548
N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine
CID 123754672
N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
CID 90014723
4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 144594945
N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 159712604
N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
CID 118062929
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile
CID 156562048
2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile
CID 163705950
N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160896683

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 123381435) is 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C#N)c13)=CN=2.
What is the InChIKey of 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is JVBIXPUPODVZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c1-9(2)24-14-4-12-10(6-19-12)3-13(14)23-17-15-11(5-18)7-20-16(15)21-8-22-17/h3-4,6-9H,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 318.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123381435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).