5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid

C20H29ClN8O2 — CID 68648735

IUPAC5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid
SMILESCC(N)CNc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2c(n1)N(C(C)C)NN2C(C)C
InChIInChI=1S/C20H29ClN8O2/c1-10(2)28-16-17(24-13-6-7-15(21)14(8-13)19(30)31)25-20(23-9-12(5)22)26-18(16)29(27-28)11(3)4/h6-8,10-12,27H,9,22H2,1-5H3,(H,30,31)(H2,23,24,25,26)
InChIKeyBUOAXNJUNJPBKZ-UHFFFAOYSA-N
MW448.96 g/mol
LogP3.19
Rot. Bonds8

About 5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid

5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid (PubChem CID 68648735) has the molecular formula C20H29ClN8O2 and a molecular weight of 448.96 g/mol. Its IUPAC name is 5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid
PubChem CID68648735
Molecular FormulaC20H29ClN8O2
Molecular Weight448.96 g/mol
Exact Mass448.21
IUPAC Name5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid
SMILESCC(N)CNc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2c(n1)N(C(C)C)NN2C(C)C
InChIInChI=1S/C20H29ClN8O2/c1-10(2)28-16-17(24-13-6-7-15(21)14(8-13)19(30)31)25-20(23-9-12(5)22)26-18(16)29(27-28)11(3)4/h6-8,10-12,27H,9,22H2,1-5H3,(H,30,31)(H2,23,24,25,26)
InChIKeyBUOAXNJUNJPBKZ-UHFFFAOYSA-N
XLogP3.19
TPSA131.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid (CID 68648735) is 5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid is CC(N)CNc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2c(n1)N(C(C)C)NN2C(C)C.
What is the InChIKey of 5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid?
The InChIKey is BUOAXNJUNJPBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN8O2/c1-10(2)28-16-17(24-13-6-7-15(21)14(8-13)19(30)31)25-20(23-9-12(5)22)26-18(16)29(27-28)11(3)4/h6-8,10-12,27H,9,22H2,1-5H3,(H,30,31)(H2,23,24,25,26).
What are the key properties of 5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid?
5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid has a molecular weight of 448.96 g/mol, XLogP of 3.19, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 68648735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).