1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone

C20H25BrN6O — CID 18427752

IUPAC1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone
SMILESCCCC(C)CCn1nnc2c(Nc3ccc(C(C)=O)cc3Br)nc(C)nc21
InChIInChI=1S/C20H25BrN6O/c1-5-6-12(2)9-10-27-20-18(25-26-27)19(22-14(4)23-20)24-17-8-7-15(13(3)28)11-16(17)21/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,22,23,24)
InChIKeyDQVBPXWHSGPGGF-UHFFFAOYSA-N
MW445.37 g/mol
LogP5.06
Rot. Bonds8

About 1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone

1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone (PubChem CID 18427752) has the molecular formula C20H25BrN6O and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone
PubChem CID18427752
Molecular FormulaC20H25BrN6O
Molecular Weight445.37 g/mol
Exact Mass444.13
IUPAC Name1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone
SMILESCCCC(C)CCn1nnc2c(Nc3ccc(C(C)=O)cc3Br)nc(C)nc21
InChIInChI=1S/C20H25BrN6O/c1-5-6-12(2)9-10-27-20-18(25-26-27)19(22-14(4)23-20)24-17-8-7-15(13(3)28)11-16(17)21/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,22,23,24)
InChIKeyDQVBPXWHSGPGGF-UHFFFAOYSA-N
XLogP5.06
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 55.06
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]-(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
[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
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-butyl-amine
CID 10739909
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(1-ethyl-butyl)-amine
CID 10788803
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(2-methoxy-1-methoxymethyl-ethyl)-amine
CID 10813394
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-butyl-ethyl-amine
CID 9932463
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
2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide
CID 10528499
[3-(2-Bromo-4-isopropyl-phenyl)-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(3-methoxy-propyl)-amine
CID 10549983

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone (CID 18427752) is 1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone is CCCC(C)CCn1nnc2c(Nc3ccc(C(C)=O)cc3Br)nc(C)nc21.
What is the InChIKey of 1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone?
The InChIKey is DQVBPXWHSGPGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O/c1-5-6-12(2)9-10-27-20-18(25-26-27)19(22-14(4)23-20)24-17-8-7-15(13(3)28)11-16(17)21/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,22,23,24).
What are the key properties of 1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone?
1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone has a molecular weight of 445.37 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[[5-methyl-3-(3-methylhexyl)triazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanone is sourced from PubChem (CID 18427752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).