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

C20H27BrN6 — CID 10788803

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C20H27BrN6/c1-6-8-15(7-2)24-19-18-20(23-13(5)22-19)27(26-25-18)17-10-9-14(12(3)4)11-16(17)21/h9-12,15H,6-8H2,1-5H3,(H,22,23,24)
InChIKeyDKFOZDMJEAPJFB-UHFFFAOYSA-N
MW431.38 g/mol
LogP5.40
Rot. Bonds7

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

3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10788803) has the molecular formula C20H27BrN6 and a molecular weight of 431.38 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10788803
Molecular FormulaC20H27BrN6
Molecular Weight431.38 g/mol
Exact Mass430.15
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C20H27BrN6/c1-6-8-15(7-2)24-19-18-20(23-13(5)22-19)27(26-25-18)17-10-9-14(12(3)4)11-16(17)21/h9-12,15H,6-8H2,1-5H3,(H,22,23,24)
InChIKeyDKFOZDMJEAPJFB-UHFFFAOYSA-N
XLogP5.40
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 10788803) is 3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is CCCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is DKFOZDMJEAPJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN6/c1-6-8-15(7-2)24-19-18-20(23-13(5)22-19)27(26-25-18)17-10-9-14(12(3)4)11-16(17)21/h9-12,15H,6-8H2,1-5H3,(H,22,23,24).
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 431.38 g/mol, XLogP of 5.40, 7 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)-N-hexan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10788803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).