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

C16H21ClN8 — CID 68645369

IUPAC5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCC(N)CNc1nc(Nc2ccc(Cl)cc2)c2nnn(C(C)C)c2n1
InChIInChI=1S/C16H21ClN8/c1-9(2)25-15-13(23-24-25)14(20-12-6-4-11(17)5-7-12)21-16(22-15)19-8-10(3)18/h4-7,9-10H,8,18H2,1-3H3,(H2,19,20,21,22)
InChIKeyKADARWADCKXXRQ-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.96
Rot. Bonds6

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

5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 68645369) has the molecular formula C16H21ClN8 and a molecular weight of 360.85 g/mol. Its IUPAC name is 5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID68645369
Molecular FormulaC16H21ClN8
Molecular Weight360.85 g/mol
Exact Mass360.16
IUPAC Name5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCC(N)CNc1nc(Nc2ccc(Cl)cc2)c2nnn(C(C)C)c2n1
InChIInChI=1S/C16H21ClN8/c1-9(2)25-15-13(23-24-25)14(20-12-6-4-11(17)5-7-12)21-16(22-15)19-8-10(3)18/h4-7,9-10H,8,18H2,1-3H3,(H2,19,20,21,22)
InChIKeyKADARWADCKXXRQ-UHFFFAOYSA-N
XLogP2.96
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine (CID 68645369) is 5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine is CC(N)CNc1nc(Nc2ccc(Cl)cc2)c2nnn(C(C)C)c2n1.
What is the InChIKey of 5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is KADARWADCKXXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN8/c1-9(2)25-15-13(23-24-25)14(20-12-6-4-11(17)5-7-12)21-16(22-15)19-8-10(3)18/h4-7,9-10H,8,18H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 360.85 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 68645369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).