3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine

C23H33BrN6 — CID 10552437

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCC(CCCC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H33BrN6/c1-6-8-10-18(11-9-7-2)27-22-21-23(26-16(5)25-22)30(29-28-21)20-13-12-17(15(3)4)14-19(20)24/h12-15,18H,6-11H2,1-5H3,(H,25,26,27)
InChIKeyNYRQHEOTFKTIBY-UHFFFAOYSA-N
MW473.46 g/mol
LogP6.57
Rot. Bonds10

About 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine

3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10552437) has the molecular formula C23H33BrN6 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10552437
Molecular FormulaC23H33BrN6
Molecular Weight473.46 g/mol
Exact Mass472.20
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCC(CCCC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H33BrN6/c1-6-8-10-18(11-9-7-2)27-22-21-23(26-16(5)25-22)30(29-28-21)20-13-12-17(15(3)4)14-19(20)24/h12-15,18H,6-11H2,1-5H3,(H,25,26,27)
InChIKeyNYRQHEOTFKTIBY-UHFFFAOYSA-N
XLogP6.57
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-bis-(2-methoxy-ethyl)-amine
CID 9934089
7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 130450939
[3-(2,4-Dibromo-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(1-propyl-butyl)-amine
CID 10552787
[9-(2-Bromo-4-isopropyl-phenyl)-2,8-dimethyl-9H-purin-6-yl]-butyl-ethyl-amine
CID 10694584
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(1-methoxymethyl-propyl)-amine
CID 9910700
(1-Ethyl-propyl)-[5-methyl-3-(2,4,6-trimethyl-phenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-amine
CID 10593122
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(2-methoxy-ethyl)-amine
CID 10692645
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(1-ethyl-propyl)-amine
CID 10693263
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(1-ethyl-pentyl)-amine
CID 10694630
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-butyl-amine
CID 10739909
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(1-ethyl-butyl)-amine
CID 10788803
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(2-methoxy-1-methoxymethyl-ethyl)-amine
CID 10813394

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine (CID 10552437) is 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine is CCCCC(CCCC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is NYRQHEOTFKTIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN6/c1-6-8-10-18(11-9-7-2)27-22-21-23(26-16(5)25-22)30(29-28-21)20-13-12-17(15(3)4)14-19(20)24/h12-15,18H,6-11H2,1-5H3,(H,25,26,27).
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 473.46 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-nonan-5-yltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10552437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).