7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine

C20H28ClN9 — CID 68645797

IUPAC7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCC(C)n1nnc2c(NCc3ccc(Cl)c(N)c3)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C20H28ClN9/c1-11(2)30-19-17(28-29-30)18(24-10-12-7-8-13(21)15(23)9-12)26-20(27-19)25-16-6-4-3-5-14(16)22/h7-9,11,14,16H,3-6,10,22-23H2,1-2H3,(H2,24,25,26,27)
InChIKeyQISZMYUFBVYWNF-UHFFFAOYSA-N
MW429.96 g/mol
LogP3.33
Rot. Bonds6

About 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine

7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 68645797) has the molecular formula C20H28ClN9 and a molecular weight of 429.96 g/mol. Its IUPAC name is 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID68645797
Molecular FormulaC20H28ClN9
Molecular Weight429.96 g/mol
Exact Mass429.22
IUPAC Name7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCC(C)n1nnc2c(NCc3ccc(Cl)c(N)c3)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C20H28ClN9/c1-11(2)30-19-17(28-29-30)18(24-10-12-7-8-13(21)15(23)9-12)26-20(27-19)25-16-6-4-3-5-14(16)22/h7-9,11,14,16H,3-6,10,22-23H2,1-2H3,(H2,24,25,26,27)
InChIKeyQISZMYUFBVYWNF-UHFFFAOYSA-N
XLogP3.33
TPSA132.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine (CID 68645797) is 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine is CC(C)n1nnc2c(NCc3ccc(Cl)c(N)c3)nc(NC3CCCCC3N)nc21.
What is the InChIKey of 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is QISZMYUFBVYWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN9/c1-11(2)30-19-17(28-29-30)18(24-10-12-7-8-13(21)15(23)9-12)26-20(27-19)25-16-6-4-3-5-14(16)22/h7-9,11,14,16H,3-6,10,22-23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 429.96 g/mol, XLogP of 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 68645797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).