4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid

C31H30N6O3 — CID 90656050

IUPAC4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)O)cc2)c2ncn(C)c2n1
InChIInChI=1S/C31H30N6O3/c1-18-23(7-6-8-24(18)34-29(38)19-9-13-21(14-10-19)31(2,3)4)26-35-27(25-28(36-26)37(5)17-32-25)33-22-15-11-20(12-16-22)30(39)40/h6-17H,1-5H3,(H,34,38)(H,39,40)(H,33,35,36)
InChIKeyRQJQNVSTGXFGDV-UHFFFAOYSA-N
MW534.62 g/mol
LogP6.33
Rot. Bonds6

About 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid

4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid (PubChem CID 90656050) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid
PubChem CID90656050
Molecular FormulaC31H30N6O3
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC Name4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)O)cc2)c2ncn(C)c2n1
InChIInChI=1S/C31H30N6O3/c1-18-23(7-6-8-24(18)34-29(38)19-9-13-21(14-10-19)31(2,3)4)26-35-27(25-28(36-26)37(5)17-32-25)33-22-15-11-20(12-16-22)30(39)40/h6-17H,1-5H3,(H,34,38)(H,39,40)(H,33,35,36)
InChIKeyRQJQNVSTGXFGDV-UHFFFAOYSA-N
XLogP6.33
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid (CID 90656050) is 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)O)cc2)c2ncn(C)c2n1.
What is the InChIKey of 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid?
The InChIKey is RQJQNVSTGXFGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-18-23(7-6-8-24(18)34-29(38)19-9-13-21(14-10-19)31(2,3)4)26-35-27(25-28(36-26)37(5)17-32-25)33-22-15-11-20(12-16-22)30(39)40/h6-17H,1-5H3,(H,34,38)(H,39,40)(H,33,35,36).
What are the key properties of 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid?
4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid has a molecular weight of 534.62 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoic acid is sourced from PubChem (CID 90656050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).