ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate

C24H26N6O2 — CID 3227835

IUPACethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate
SMILESCCCCc1nc(Nc2ccc(C(=O)OCC)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C24H26N6O2/c1-3-5-11-20-26-22(25-19-14-12-18(13-15-19)24(31)32-4-2)21-23(27-20)30(29-28-21)16-17-9-7-6-8-10-17/h6-10,12-15H,3-5,11,16H2,1-2H3,(H,25,26,27)
InChIKeyNKDBLKGGIPIFLV-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.53
Rot. Bonds9

About ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate

ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate (PubChem CID 3227835) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate
PubChem CID3227835
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Nameethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate
SMILESCCCCc1nc(Nc2ccc(C(=O)OCC)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C24H26N6O2/c1-3-5-11-20-26-22(25-19-14-12-18(13-15-19)24(31)32-4-2)21-23(27-20)30(29-28-21)16-17-9-7-6-8-10-17/h6-10,12-15H,3-5,11,16H2,1-2H3,(H,25,26,27)
InChIKeyNKDBLKGGIPIFLV-UHFFFAOYSA-N
XLogP4.53
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate with MolForge

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Related Compounds

3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
CID 3230950
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 150260042
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
ethyl 4-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899426
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332
3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3228212
butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate
CID 22693003
ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate
CID 1191571
ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
CID 16800745
ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
CID 875354
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate (CID 3227835) is ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate is CCCCc1nc(Nc2ccc(C(=O)OCC)cc2)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate?
The InChIKey is NKDBLKGGIPIFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-3-5-11-20-26-22(25-19-14-12-18(13-15-19)24(31)32-4-2)21-23(27-20)30(29-28-21)16-17-9-7-6-8-10-17/h6-10,12-15H,3-5,11,16H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate?
ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate has a molecular weight of 430.51 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate is sourced from PubChem (CID 3227835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).