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

C21H29BrN6 — CID 12051943

IUPACN-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCC(CC)n1nnc2c(Nc3ccc(C(C)C)cc3Br)nc(C)nc21
InChIInChI=1S/C21H29BrN6/c1-6-8-9-16(7-2)28-21-19(26-27-28)20(23-14(5)24-21)25-18-11-10-15(13(3)4)12-17(18)22/h10-13,16H,6-9H2,1-5H3,(H,23,24,25)
InChIKeyKTCYNDZLDYHHSZ-UHFFFAOYSA-N
MW445.41 g/mol
LogP6.30
Rot. Bonds8

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

N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 12051943) has the molecular formula C21H29BrN6 and a molecular weight of 445.41 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID12051943
Molecular FormulaC21H29BrN6
Molecular Weight445.41 g/mol
Exact Mass444.16
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCC(CC)n1nnc2c(Nc3ccc(C(C)C)cc3Br)nc(C)nc21
InChIInChI=1S/C21H29BrN6/c1-6-8-9-16(7-2)28-21-19(26-27-28)20(23-14(5)24-21)25-18-11-10-15(13(3)4)12-17(18)22/h10-13,16H,6-9H2,1-5H3,(H,23,24,25)
InChIKeyKTCYNDZLDYHHSZ-UHFFFAOYSA-N
XLogP6.30
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 ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 12051943) is N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is CCCCC(CC)n1nnc2c(Nc3ccc(C(C)C)cc3Br)nc(C)nc21.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is KTCYNDZLDYHHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN6/c1-6-8-9-16(7-2)28-21-19(26-27-28)20(23-14(5)24-21)25-18-11-10-15(13(3)4)12-17(18)22/h10-13,16H,6-9H2,1-5H3,(H,23,24,25).
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 445.41 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 12051943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).