6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid

C26H30N6O2S — CID 118566460

About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid (PubChem CID 118566460) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid
• PubChem CID: 118566460
• Molecular Formula: C26H30N6O2S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.22
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid
• SMILES: Cc1ccc(Cn2c(-c3ncc(C(C)C)s3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)cc1
• InChI: InChI=1S/C26H30N6O2S/c1-14(2)19-12-27-25(35-19)24-31-22-20(32(24)13-17-10-8-15(3)9-11-17)21(29-23(30-22)26(33)34)28-16(4)18-6-5-7-18/h8-12,14,16,18H,5-7,13H2,1-4H3,(H,33,34)(H,28,29,30)/t16-/m1/s1
• InChIKey: IFKKGCZHCNTIRT-MRXNPFEDSA-N
• XLogP: 5.73
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid (CID 118566460) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid.

What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid?

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid is Cc1ccc(Cn2c(-c3ncc(C(C)C)s3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)cc1.

What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid?

The InChIKey is IFKKGCZHCNTIRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-14(2)19-12-27-25(35-19)24-31-22-20(32(24)13-17-10-8-15(3)9-11-17)21(29-23(30-22)26(33)34)28-16(4)18-6-5-7-18/h8-12,14,16,18H,5-7,13H2,1-4H3,(H,33,34)(H,28,29,30)/t16-/m1/s1.

What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid?

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid has a molecular weight of 490.63 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid is sourced from PubChem (CID 118566460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).