7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine

C18H24ClN9 — CID 68645723

IUPAC7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCn1nnc2c(Nc3ccc(N)c(Cl)c3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C18H24ClN9/c1-2-28-17-15(26-27-28)16(22-12-7-8-14(21)13(19)9-12)24-18(25-17)23-11-5-3-10(20)4-6-11/h7-11H,2-6,20-21H2,1H3,(H2,22,23,24,25)
InChIKeyMZMWIMZPEWPBJB-UHFFFAOYSA-N
MW401.91 g/mol
LogP2.90
Rot. Bonds5

About 7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine

7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 68645723) has the molecular formula C18H24ClN9 and a molecular weight of 401.91 g/mol. Its IUPAC name is 7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID68645723
Molecular FormulaC18H24ClN9
Molecular Weight401.91 g/mol
Exact Mass401.18
IUPAC Name7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCn1nnc2c(Nc3ccc(N)c(Cl)c3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C18H24ClN9/c1-2-28-17-15(26-27-28)16(22-12-7-8-14(21)13(19)9-12)24-18(25-17)23-11-5-3-10(20)4-6-11/h7-11H,2-6,20-21H2,1H3,(H2,22,23,24,25)
InChIKeyMZMWIMZPEWPBJB-UHFFFAOYSA-N
XLogP2.90
TPSA132.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine (CID 68645723) is 7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine is CCn1nnc2c(Nc3ccc(N)c(Cl)c3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is MZMWIMZPEWPBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN9/c1-2-28-17-15(26-27-28)16(22-12-7-8-14(21)13(19)9-12)24-18(25-17)23-11-5-3-10(20)4-6-11/h7-11H,2-6,20-21H2,1H3,(H2,22,23,24,25).
What are the key properties of 7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 401.91 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 68645723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).