7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine

C19H26ClN9 — CID 68645115

IUPAC7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCn1nnc2c(NCc3c(N)cccc3Cl)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C19H26ClN9/c1-2-29-18-16(27-28-29)17(23-10-13-14(20)4-3-5-15(13)22)25-19(26-18)24-12-8-6-11(21)7-9-12/h3-5,11-12H,2,6-10,21-22H2,1H3,(H2,23,24,25,26)
InChIKeySAKXERTUUYKZQF-UHFFFAOYSA-N
MW415.93 g/mol
LogP2.77
Rot. Bonds6

About 7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine

7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 68645115) has the molecular formula C19H26ClN9 and a molecular weight of 415.93 g/mol. Its IUPAC name is 7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID68645115
Molecular FormulaC19H26ClN9
Molecular Weight415.93 g/mol
Exact Mass415.20
IUPAC Name7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCn1nnc2c(NCc3c(N)cccc3Cl)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C19H26ClN9/c1-2-29-18-16(27-28-29)17(23-10-13-14(20)4-3-5-15(13)22)25-19(26-18)24-12-8-6-11(21)7-9-12/h3-5,11-12H,2,6-10,21-22H2,1H3,(H2,23,24,25,26)
InChIKeySAKXERTUUYKZQF-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-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine (CID 68645115) is 7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine is CCn1nnc2c(NCc3c(N)cccc3Cl)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is SAKXERTUUYKZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN9/c1-2-29-18-16(27-28-29)17(23-10-13-14(20)4-3-5-15(13)22)25-19(26-18)24-12-8-6-11(21)7-9-12/h3-5,11-12H,2,6-10,21-22H2,1H3,(H2,23,24,25,26).
What are the key properties of 7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine?
7-N-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-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-[(2-amino-6-chlorophenyl)methyl]-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 68645115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).