2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid

C16H18ClN7O3 — CID 68645510

IUPAC2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
SMILESCCn1nnc2c(Nc3ccc(Cl)c(C(=O)O)c3)nc(NCC(C)O)nc21
InChIInChI=1S/C16H18ClN7O3/c1-3-24-14-12(22-23-24)13(20-16(21-14)18-7-8(2)25)19-9-4-5-11(17)10(6-9)15(26)27/h4-6,8,25H,3,7H2,1-2H3,(H,26,27)(H2,18,19,20,21)
InChIKeyNTKIRSQROIOBMN-UHFFFAOYSA-N
MW391.82 g/mol
LogP2.13
Rot. Bonds7

About 2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid

2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid (PubChem CID 68645510) has the molecular formula C16H18ClN7O3 and a molecular weight of 391.82 g/mol. Its IUPAC name is 2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
PubChem CID68645510
Molecular FormulaC16H18ClN7O3
Molecular Weight391.82 g/mol
Exact Mass391.12
IUPAC Name2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
SMILESCCn1nnc2c(Nc3ccc(Cl)c(C(=O)O)c3)nc(NCC(C)O)nc21
InChIInChI=1S/C16H18ClN7O3/c1-3-24-14-12(22-23-24)13(20-16(21-14)18-7-8(2)25)19-9-4-5-11(17)10(6-9)15(26)27/h4-6,8,25H,3,7H2,1-2H3,(H,26,27)(H2,18,19,20,21)
InChIKeyNTKIRSQROIOBMN-UHFFFAOYSA-N
XLogP2.13
TPSA138.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid (CID 68645510) is 2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid is CCn1nnc2c(Nc3ccc(Cl)c(C(=O)O)c3)nc(NCC(C)O)nc21.
What is the InChIKey of 2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
The InChIKey is NTKIRSQROIOBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7O3/c1-3-24-14-12(22-23-24)13(20-16(21-14)18-7-8(2)25)19-9-4-5-11(17)10(6-9)15(26)27/h4-6,8,25H,3,7H2,1-2H3,(H,26,27)(H2,18,19,20,21).
What are the key properties of 2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid has a molecular weight of 391.82 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid is sourced from PubChem (CID 68645510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).