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

C21H30BrN7 — CID 10527943

IUPAC2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine
SMILESCCCC(CN(C)C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C21H30BrN7/c1-7-8-16(12-28(5)6)25-20-19-21(24-14(4)23-20)29(27-26-19)18-10-9-15(13(2)3)11-17(18)22/h9-11,13,16H,7-8,12H2,1-6H3,(H,23,24,25)
InChIKeyYVUXOPDXAAKCAJ-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.55
Rot. Bonds8

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

2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine (PubChem CID 10527943) has the molecular formula C21H30BrN7 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine
PubChem CID10527943
Molecular FormulaC21H30BrN7
Molecular Weight460.42 g/mol
Exact Mass459.17
IUPAC Name2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine
SMILESCCCC(CN(C)C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C21H30BrN7/c1-7-8-16(12-28(5)6)25-20-19-21(24-14(4)23-20)29(27-26-19)18-10-9-15(13(2)3)11-17(18)22/h9-11,13,16H,7-8,12H2,1-6H3,(H,23,24,25)
InChIKeyYVUXOPDXAAKCAJ-UHFFFAOYSA-N
XLogP4.55
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(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-propyl)-amine
CID 10693263
[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
7-Bromo-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10714258
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-butyl-amine
CID 10739909

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine?
The IUPAC name of 2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine (CID 10527943) is 2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine is CCCC(CN(C)C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine?
The InChIKey is YVUXOPDXAAKCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN7/c1-7-8-16(12-28(5)6)25-20-19-21(24-14(4)23-20)29(27-26-19)18-10-9-15(13(2)3)11-17(18)22/h9-11,13,16H,7-8,12H2,1-6H3,(H,23,24,25).
What are the key properties of 2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine?
2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine has a molecular weight of 460.42 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]-1-N,1-N-dimethylpentane-1,2-diamine is sourced from PubChem (CID 10527943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).