3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C18H23BrN6O — CID 10002139

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOCC(C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C18H23BrN6O/c1-10(2)13-6-7-15(14(19)8-13)25-18-16(23-24-25)17(21-12(4)22-18)20-11(3)9-26-5/h6-8,10-11H,9H2,1-5H3,(H,20,21,22)
InChIKeyGUBSQSBUJXAGBX-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.85
Rot. Bonds6

About 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10002139) has the molecular formula C18H23BrN6O and a molecular weight of 419.33 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10002139
Molecular FormulaC18H23BrN6O
Molecular Weight419.33 g/mol
Exact Mass418.11
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOCC(C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C18H23BrN6O/c1-10(2)13-6-7-15(14(19)8-13)25-18-16(23-24-25)17(21-12(4)22-18)20-11(3)9-26-5/h6-8,10-11H,9H2,1-5H3,(H,20,21,22)
InChIKeyGUBSQSBUJXAGBX-UHFFFAOYSA-N
XLogP3.85
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 135389997
9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine
CID 10837003
N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 12051943
N,N-bis(2-methoxyethyl)-5-methyl-3-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 10833915
3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine
CID 10598041
N-[(2S)-1-methoxypropan-2-yl]-3-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 7688219
N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 10808915
4-N-[(2S)-1-methoxypropan-2-yl]-2-methylpyrimidine-4,6-diamine
CID 129372111
5-bromo-N-(1-methoxypropan-2-yl)-6-methylpyridin-2-amine
CID 103915071
3-(1-methoxybutan-2-yl)-N-(4-methoxy-2-methylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 137490685
N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine
CID 57176757
2-bromo-N-(1-methoxypropan-2-yl)pyridin-3-amine
CID 103744132

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 10002139) is 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is COCC(C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is GUBSQSBUJXAGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6O/c1-10(2)13-6-7-15(14(19)8-13)25-18-16(23-24-25)17(21-12(4)22-18)20-11(3)9-26-5/h6-8,10-11H,9H2,1-5H3,(H,20,21,22).
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 419.33 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10002139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).