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

C21H29BrN6 — CID 10694630

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C21H29BrN6/c1-6-8-9-16(7-2)25-20-19-21(24-14(5)23-20)28(27-26-19)18-11-10-15(13(3)4)12-17(18)22/h10-13,16H,6-9H2,1-5H3,(H,23,24,25)
InChIKeyURKVGMJFEGLMIB-UHFFFAOYSA-N
MW445.41 g/mol
LogP5.79
Rot. Bonds8

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

3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10694630) has the molecular formula C21H29BrN6 and a molecular weight of 445.41 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10694630
Molecular FormulaC21H29BrN6
Molecular Weight445.41 g/mol
Exact Mass444.16
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C21H29BrN6/c1-6-8-9-16(7-2)25-20-19-21(24-14(5)23-20)28(27-26-19)18-11-10-15(13(3)4)12-17(18)22/h10-13,16H,6-9H2,1-5H3,(H,23,24,25)
InChIKeyURKVGMJFEGLMIB-UHFFFAOYSA-N
XLogP5.79
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 55.79
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-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 10694630) is 3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is CCCCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is URKVGMJFEGLMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN6/c1-6-8-9-16(7-2)25-20-19-21(24-14(5)23-20)28(27-26-19)18-11-10-15(13(3)4)12-17(18)22/h10-13,16H,6-9H2,1-5H3,(H,23,24,25).
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 445.41 g/mol, XLogP of 5.79, 8 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-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10694630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).