3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine

C32H38N4 — CID 138739496

IUPAC3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(CC3CCCCC3)c2ncn1CC1CCCCC1
InChIInChI=1S/C32H38N4/c33-31-29-28(26-17-9-3-10-18-26)30(27-19-11-4-12-20-27)36(22-25-15-7-2-8-16-25)32(29)34-23-35(31)21-24-13-5-1-6-14-24/h3-4,9-12,17-20,23-25,33H,1-2,5-8,13-16,21-22H2/b33-31-
InChIKeyKQZJNJISHHTSKK-FPODKLOTSA-N
MW478.68 g/mol
LogP7.81
Rot. Bonds6

About 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine

3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (PubChem CID 138739496) has the molecular formula C32H38N4 and a molecular weight of 478.68 g/mol. Its IUPAC name is 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound Name3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
PubChem CID138739496
Molecular FormulaC32H38N4
Molecular Weight478.68 g/mol
Exact Mass478.31
IUPAC Name3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(CC3CCCCC3)c2ncn1CC1CCCCC1
InChIInChI=1S/C32H38N4/c33-31-29-28(26-17-9-3-10-18-26)30(27-19-11-4-12-20-27)36(22-25-15-7-2-8-16-25)32(29)34-23-35(31)21-24-13-5-1-6-14-24/h3-4,9-12,17-20,23-25,33H,1-2,5-8,13-16,21-22H2/b33-31-
InChIKeyKQZJNJISHHTSKK-FPODKLOTSA-N
XLogP7.81
TPSA46.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine 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 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The IUPAC name of 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (CID 138739496) is 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The canonical SMILES for 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(CC3CCCCC3)c2ncn1CC1CCCCC1.
What is the InChIKey of 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The InChIKey is KQZJNJISHHTSKK-FPODKLOTSA-N. The full InChI is InChI=1S/C32H38N4/c33-31-29-28(26-17-9-3-10-18-26)30(27-19-11-4-12-20-27)36(22-25-15-7-2-8-16-25)32(29)34-23-35(31)21-24-13-5-1-6-14-24/h3-4,9-12,17-20,23-25,33H,1-2,5-8,13-16,21-22H2/b33-31-.
What are the key properties of 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine has a molecular weight of 478.68 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(cyclohexylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 138739496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).