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

C19H25BrN6 — CID 10693263

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C19H25BrN6/c1-6-14(7-2)23-18-17-19(22-12(5)21-18)26(25-24-17)16-9-8-13(11(3)4)10-15(16)20/h8-11,14H,6-7H2,1-5H3,(H,21,22,23)
InChIKeyRBEYRVOSQXMBNK-UHFFFAOYSA-N
MW417.36 g/mol
LogP5.01
Rot. Bonds6

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

3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10693263) has the molecular formula C19H25BrN6 and a molecular weight of 417.36 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10693263
Molecular FormulaC19H25BrN6
Molecular Weight417.36 g/mol
Exact Mass416.13
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C19H25BrN6/c1-6-14(7-2)23-18-17-19(22-12(5)21-18)26(25-24-17)16-9-8-13(11(3)4)10-15(16)20/h8-11,14H,6-7H2,1-5H3,(H,21,22,23)
InChIKeyRBEYRVOSQXMBNK-UHFFFAOYSA-N
XLogP5.01
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 55.01
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-benzyl-N-(4-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
CID 2816142
[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
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(1-butyl-pentyl)-amine
CID 10552437
(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-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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine (CID 10693263) is 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine is CCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is RBEYRVOSQXMBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN6/c1-6-14(7-2)23-18-17-19(22-12(5)21-18)26(25-24-17)16-9-8-13(11(3)4)10-15(16)20/h8-11,14H,6-7H2,1-5H3,(H,21,22,23).
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 417.36 g/mol, XLogP of 5.01, 6 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-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10693263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).