(4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

C26H30N4O3S — CID 166810596

About (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

(4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 166810596) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 166810596
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2ncc3c(n2)CCC3)cc(-c2cnc([C@@]3(O)CCC(C(=O)O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C26H30N4O3S/c1-15-9-17(11-18(10-15)29-24-28-12-16-5-4-6-20(16)30-24)21-13-27-23(34-21)26(33)8-7-19(22(31)32)25(2,3)14-26/h9-13,19,33H,4-8,14H2,1-3H3,(H,31,32)(H,28,29,30)/t19?,26-/m1/s1
• InChIKey: YBYJNSLOQXBOAY-COTLDPOVSA-N
• XLogP: 5.24
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 166810596) is (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is Cc1cc(Nc2ncc3c(n2)CCC3)cc(-c2cnc([C@@]3(O)CCC(C(=O)O)C(C)(C)C3)s2)c1.

What is the InChIKey of (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is YBYJNSLOQXBOAY-COTLDPOVSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-15-9-17(11-18(10-15)29-24-28-12-16-5-4-6-20(16)30-24)21-13-27-23(34-21)26(33)8-7-19(22(31)32)25(2,3)14-26/h9-13,19,33H,4-8,14H2,1-3H3,(H,31,32)(H,28,29,30)/t19?,26-/m1/s1.

What are the key properties of (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

(4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 478.62 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 166810596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).