2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid

C16H18ClN7O3 — CID 10249913

IUPAC2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2n[nH]nc2n1
InChIInChI=1S/C16H18ClN7O3/c1-7(2)11(6-25)19-16-20-13(12-14(21-16)23-24-22-12)18-8-3-4-9(15(26)27)10(17)5-8/h3-5,7,11,25H,6H2,1-2H3,(H,26,27)(H3,18,19,20,21,22,23,24)/t11-/m0/s1
InChIKeyUWKMGWCINHMKJE-NSHDSACASA-N
MW391.82 g/mol
LogP2.27
Rot. Bonds7

About 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid

2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid (PubChem CID 10249913) has the molecular formula C16H18ClN7O3 and a molecular weight of 391.82 g/mol. Its IUPAC name is 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
PubChem CID10249913
Molecular FormulaC16H18ClN7O3
Molecular Weight391.82 g/mol
Exact Mass391.12
IUPAC Name2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2n[nH]nc2n1
InChIInChI=1S/C16H18ClN7O3/c1-7(2)11(6-25)19-16-20-13(12-14(21-16)23-24-22-12)18-8-3-4-9(15(26)27)10(17)5-8/h3-5,7,11,25H,6H2,1-2H3,(H,26,27)(H3,18,19,20,21,22,23,24)/t11-/m0/s1
InChIKeyUWKMGWCINHMKJE-NSHDSACASA-N
XLogP2.27
TPSA148.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid (CID 10249913) is 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid is CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2n[nH]nc2n1.
What is the InChIKey of 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
The InChIKey is UWKMGWCINHMKJE-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClN7O3/c1-7(2)11(6-25)19-16-20-13(12-14(21-16)23-24-22-12)18-8-3-4-9(15(26)27)10(17)5-8/h3-5,7,11,25H,6H2,1-2H3,(H,26,27)(H3,18,19,20,21,22,23,24)/t11-/m0/s1.
What are the key properties of 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid has a molecular weight of 391.82 g/mol, XLogP of 2.27, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid is sourced from PubChem (CID 10249913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).