4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid

C15H14ClN5O2 — CID 16746121

IUPAC4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
SMILESCC(C)n1cnc2c(Nc3ccc(C(=O)O)cc3)nc(Cl)nc21
InChIInChI=1S/C15H14ClN5O2/c1-8(2)21-7-17-11-12(19-15(16)20-13(11)21)18-10-5-3-9(4-6-10)14(22)23/h3-8H,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyYUHFBXLXZJQMEP-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.50
Rot. Bonds4

About 4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid

4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid (PubChem CID 16746121) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
PubChem CID16746121
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
SMILESCC(C)n1cnc2c(Nc3ccc(C(=O)O)cc3)nc(Cl)nc21
InChIInChI=1S/C15H14ClN5O2/c1-8(2)21-7-17-11-12(19-15(16)20-13(11)21)18-10-5-3-9(4-6-10)14(22)23/h3-8H,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyYUHFBXLXZJQMEP-UHFFFAOYSA-N
XLogP3.50
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid (CID 16746121) is 4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid is CC(C)n1cnc2c(Nc3ccc(C(=O)O)cc3)nc(Cl)nc21.
What is the InChIKey of 4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid?
The InChIKey is YUHFBXLXZJQMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-8(2)21-7-17-11-12(19-15(16)20-13(11)21)18-10-5-3-9(4-6-10)14(22)23/h3-8H,1-2H3,(H,22,23)(H,18,19,20).
What are the key properties of 4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid?
4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid has a molecular weight of 331.76 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid is sourced from PubChem (CID 16746121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).