4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid

C15H17ClN8O2 — CID 68645223

IUPAC4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid
SMILESCC(N)CNc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2nnn(C)c2n1
InChIInChI=1S/C15H17ClN8O2/c1-7(17)6-18-15-20-12(11-13(21-15)24(2)23-22-11)19-8-3-4-9(14(25)26)10(16)5-8/h3-5,7H,6,17H2,1-2H3,(H,25,26)(H2,18,19,20,21)
InChIKeyROOLHTGWDMBBQP-UHFFFAOYSA-N
MW376.81 g/mol
LogP1.61
Rot. Bonds6

About 4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid

4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid (PubChem CID 68645223) has the molecular formula C15H17ClN8O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is 4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid
PubChem CID68645223
Molecular FormulaC15H17ClN8O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Name4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid
SMILESCC(N)CNc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2nnn(C)c2n1
InChIInChI=1S/C15H17ClN8O2/c1-7(17)6-18-15-20-12(11-13(21-15)24(2)23-22-11)19-8-3-4-9(14(25)26)10(16)5-8/h3-5,7H,6,17H2,1-2H3,(H,25,26)(H2,18,19,20,21)
InChIKeyROOLHTGWDMBBQP-UHFFFAOYSA-N
XLogP1.61
TPSA143.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid (CID 68645223) is 4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid is CC(N)CNc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2nnn(C)c2n1.
What is the InChIKey of 4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid?
The InChIKey is ROOLHTGWDMBBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN8O2/c1-7(17)6-18-15-20-12(11-13(21-15)24(2)23-22-11)19-8-3-4-9(14(25)26)10(16)5-8/h3-5,7H,6,17H2,1-2H3,(H,25,26)(H2,18,19,20,21).
What are the key properties of 4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid?
4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid has a molecular weight of 376.81 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 68645223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).