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

C19H26ClN9 — CID 68645610

IUPAC7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCn1nnc2c(NCc3ccc(Cl)c(N)c3)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C19H26ClN9/c1-2-29-18-16(27-28-29)17(23-10-11-7-8-12(20)14(22)9-11)25-19(26-18)24-15-6-4-3-5-13(15)21/h7-9,13,15H,2-6,10,21-22H2,1H3,(H2,23,24,25,26)
InChIKeyMWZIQBXKPXJHSJ-UHFFFAOYSA-N
MW415.93 g/mol
LogP2.77
Rot. Bonds6

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

7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 68645610) has the molecular formula C19H26ClN9 and a molecular weight of 415.93 g/mol. Its IUPAC name is 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID68645610
Molecular FormulaC19H26ClN9
Molecular Weight415.93 g/mol
Exact Mass415.20
IUPAC Name7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCn1nnc2c(NCc3ccc(Cl)c(N)c3)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C19H26ClN9/c1-2-29-18-16(27-28-29)17(23-10-11-7-8-12(20)14(22)9-11)25-19(26-18)24-15-6-4-3-5-13(15)21/h7-9,13,15H,2-6,10,21-22H2,1H3,(H2,23,24,25,26)
InChIKeyMWZIQBXKPXJHSJ-UHFFFAOYSA-N
XLogP2.77
TPSA132.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.77
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-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine (CID 68645610) is 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[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-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine is CCn1nnc2c(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-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is MWZIQBXKPXJHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN9/c1-2-29-18-16(27-28-29)17(23-10-11-7-8-12(20)14(22)9-11)25-19(26-18)24-15-6-4-3-5-13(15)21/h7-9,13,15H,2-6,10,21-22H2,1H3,(H2,23,24,25,26).
What are the key properties of 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 415.93 g/mol, XLogP of 2.77, 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-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 68645610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).