4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane

C28H34N4O2 — CID 156857475

IUPAC4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane
SMILESCC.CC.Nc1ncnc2c(C3CCC(=O)CC3)cn(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C24H22N4O2.2C2H6/c25-24-23-22(26-15-27-24)21(16-6-10-18(29)11-7-16)14-28(23)17-8-12-20(13-9-17)30-19-4-2-1-3-5-19;2*1-2/h1-5,8-9,12-16H,6-7,10-11H2,(H2,25,26,27);2*1-2H3
InChIKeyKSZBSHANIKGVNR-UHFFFAOYSA-N
MW458.61 g/mol
LogP7.07
Rot. Bonds4

About 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane

4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane (PubChem CID 156857475) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane.

Molecular Properties

Compound Name4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane
PubChem CID156857475
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane
SMILESCC.CC.Nc1ncnc2c(C3CCC(=O)CC3)cn(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C24H22N4O2.2C2H6/c25-24-23-22(26-15-27-24)21(16-6-10-18(29)11-7-16)14-28(23)17-8-12-20(13-9-17)30-19-4-2-1-3-5-19;2*1-2/h1-5,8-9,12-16H,6-7,10-11H2,(H2,25,26,27);2*1-2H3
InChIKeyKSZBSHANIKGVNR-UHFFFAOYSA-N
XLogP7.07
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane?
The IUPAC name of 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane (CID 156857475) is 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane.
What is the SMILES notation for 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane?
The canonical SMILES for 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane is CC.CC.Nc1ncnc2c(C3CCC(=O)CC3)cn(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane?
The InChIKey is KSZBSHANIKGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2.2C2H6/c25-24-23-22(26-15-27-24)21(16-6-10-18(29)11-7-16)14-28(23)17-8-12-20(13-9-17)30-19-4-2-1-3-5-19;2*1-2/h1-5,8-9,12-16H,6-7,10-11H2,(H2,25,26,27);2*1-2H3.
What are the key properties of 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane?
4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane has a molecular weight of 458.61 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane is sourced from PubChem (CID 156857475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).