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

C21H28BrN7O — CID 10528499

IUPAC2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide
SMILESCCCC(Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(=O)N(C)C
InChIInChI=1S/C21H28BrN7O/c1-7-8-16(21(30)28(5)6)25-19-18-20(24-13(4)23-19)29(27-26-18)17-10-9-14(12(2)3)11-15(17)22/h9-12,16H,7-8H2,1-6H3,(H,23,24,25)
InChIKeyJOMPFCJRRQSBID-UHFFFAOYSA-N
MW474.41 g/mol
LogP4.07
Rot. Bonds7

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

2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide (PubChem CID 10528499) has the molecular formula C21H28BrN7O and a molecular weight of 474.41 g/mol. Its IUPAC name is 2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide
PubChem CID10528499
Molecular FormulaC21H28BrN7O
Molecular Weight474.41 g/mol
Exact Mass473.15
IUPAC Name2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide
SMILESCCCC(Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(=O)N(C)C
InChIInChI=1S/C21H28BrN7O/c1-7-8-16(21(30)28(5)6)25-19-18-20(24-13(4)23-19)29(27-26-18)17-10-9-14(12(2)3)11-15(17)22/h9-12,16H,7-8H2,1-6H3,(H,23,24,25)
InChIKeyJOMPFCJRRQSBID-UHFFFAOYSA-N
XLogP4.07
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide?
The IUPAC name of 2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide (CID 10528499) is 2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide.
What is the SMILES notation for 2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide?
The canonical SMILES for 2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide is CCCC(Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(=O)N(C)C.
What is the InChIKey of 2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide?
The InChIKey is JOMPFCJRRQSBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN7O/c1-7-8-16(21(30)28(5)6)25-19-18-20(24-13(4)23-19)29(27-26-18)17-10-9-14(12(2)3)11-15(17)22/h9-12,16H,7-8H2,1-6H3,(H,23,24,25).
What are the key properties of 2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide?
2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide has a molecular weight of 474.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromo-4-propan-2-ylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-N,N-dimethylpentanamide is sourced from PubChem (CID 10528499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).