6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

C33H30ClN7O — CID 70095424

IUPAC6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILESCOc1ccc(CNc2c(Cc3ccccc3)c(C)nc3nc(Nc4cc(Cl)ccc4Cc4cccnc4)nn23)cc1
InChIInChI=1S/C33H30ClN7O/c1-22-29(18-23-7-4-3-5-8-23)31(36-21-24-10-14-28(42-2)15-11-24)41-33(37-22)39-32(40-41)38-30-19-27(34)13-12-26(30)17-25-9-6-16-35-20-25/h3-16,19-20,36H,17-18,21H2,1-2H3,(H,38,40)
InChIKeyJKXBVCXEXYGHCK-UHFFFAOYSA-N
MW576.10 g/mol
LogP7.03
Rot. Bonds10

About 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine (PubChem CID 70095424) has the molecular formula C33H30ClN7O and a molecular weight of 576.10 g/mol. Its IUPAC name is 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
PubChem CID70095424
Molecular FormulaC33H30ClN7O
Molecular Weight576.10 g/mol
Exact Mass575.22
IUPAC Name6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILESCOc1ccc(CNc2c(Cc3ccccc3)c(C)nc3nc(Nc4cc(Cl)ccc4Cc4cccnc4)nn23)cc1
InChIInChI=1S/C33H30ClN7O/c1-22-29(18-23-7-4-3-5-8-23)31(36-21-24-10-14-28(42-2)15-11-24)41-33(37-22)39-32(40-41)38-30-19-27(34)13-12-26(30)17-25-9-6-16-35-20-25/h3-16,19-20,36H,17-18,21H2,1-2H3,(H,38,40)
InChIKeyJKXBVCXEXYGHCK-UHFFFAOYSA-N
XLogP7.03
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine with MolForge

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

Launch Full Analysis

Related Compounds

6-benzyl-2-N-[5-chloro-2-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
CID 10183783
6-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 83286308
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872962
5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951241
6-chloro-5,7-dimethyl-N-[(4-phenylmethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 4014584
4-N-benzyl-2-N-(5-chloro-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915556
5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947618
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951247
4-N-(2,5-dichlorophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893652
2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrobromide
CID 75531303
2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17292499

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The IUPAC name of 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine (CID 70095424) is 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine.
What is the SMILES notation for 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The canonical SMILES for 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine is COc1ccc(CNc2c(Cc3ccccc3)c(C)nc3nc(Nc4cc(Cl)ccc4Cc4cccnc4)nn23)cc1.
What is the InChIKey of 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The InChIKey is JKXBVCXEXYGHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN7O/c1-22-29(18-23-7-4-3-5-8-23)31(36-21-24-10-14-28(42-2)15-11-24)41-33(37-22)39-32(40-41)38-30-19-27(34)13-12-26(30)17-25-9-6-16-35-20-25/h3-16,19-20,36H,17-18,21H2,1-2H3,(H,38,40).
What are the key properties of 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine has a molecular weight of 576.10 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-N-[5-chloro-2-(pyridin-3-ylmethyl)phenyl]-7-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine is sourced from PubChem (CID 70095424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).