4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine

C25H26N8 — CID 163404139

IUPAC4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CC6CC5CN6C)cc4)n3)cnnc12
InChIInChI=1S/C25H26N8/c1-16-4-3-5-21-22(13-27-31-24(16)21)29-23-10-11-26-25(30-23)28-17-6-8-18(9-7-17)33-15-19-12-20(33)14-32(19)2/h3-11,13,19-20H,12,14-15H2,1-2H3,(H2,26,28,29,30,31)
InChIKeyASJGGLPAWLVFCC-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.11
Rot. Bonds5

About 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine

4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 163404139) has the molecular formula C25H26N8 and a molecular weight of 438.54 g/mol. Its IUPAC name is 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID163404139
Molecular FormulaC25H26N8
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CC6CC5CN6C)cc4)n3)cnnc12
InChIInChI=1S/C25H26N8/c1-16-4-3-5-21-22(13-27-31-24(16)21)29-23-10-11-26-25(30-23)28-17-6-8-18(9-7-17)33-15-19-12-20(33)14-32(19)2/h3-11,13,19-20H,12,14-15H2,1-2H3,(H2,26,28,29,30,31)
InChIKeyASJGGLPAWLVFCC-UHFFFAOYSA-N
XLogP4.11
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine 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-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine (CID 163404139) is 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CC6CC5CN6C)cc4)n3)cnnc12.
What is the InChIKey of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ASJGGLPAWLVFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8/c1-16-4-3-5-21-22(13-27-31-24(16)21)29-23-10-11-26-25(30-23)28-17-6-8-18(9-7-17)33-15-19-12-20(33)14-32(19)2/h3-11,13,19-20H,12,14-15H2,1-2H3,(H2,26,28,29,30,31).
What are the key properties of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 438.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163404139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).