cis-methyl (1R,4S)-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-carboxylate

C27H32N4O3S — CID 122670161

About cis-methyl (1R,4S)-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-carboxylate

cis-methyl (1R,4S)-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-carboxylate (PubChem CID 122670161) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is cis-methyl (1R,4S)-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-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1R,4S)-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-carboxylate
• PubChem CID: 122670161
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: cis-methyl (1R,4S)-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-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@@](O)(c2ncc(-c3cc(C)cc(Nc4ncc5c(n4)CCC5)c3)s2)CC1(C)C
• InChI: InChI=1S/C27H32N4O3S/c1-16-10-18(12-19(11-16)30-25-29-13-17-6-5-7-21(17)31-25)22-14-28-24(35-22)27(33)9-8-20(23(32)34-4)26(2,3)15-27/h10-14,20,33H,5-9,15H2,1-4H3,(H,29,30,31)/t20-,27-/m0/s1
• InChIKey: XGTDXJITIARWQG-DCFHFQCYSA-N
• XLogP: 5.33
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,4S)-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-carboxylate?

The IUPAC name of cis-methyl (1R,4S)-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-carboxylate (CID 122670161) is cis-methyl (1R,4S)-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-carboxylate.

What is the SMILES notation for cis-methyl (1R,4S)-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-carboxylate?

The canonical SMILES for cis-methyl (1R,4S)-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-carboxylate is COC(=O)[C@@H]1CC[C@@](O)(c2ncc(-c3cc(C)cc(Nc4ncc5c(n4)CCC5)c3)s2)CC1(C)C.

What is the InChIKey of cis-methyl (1R,4S)-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-carboxylate?

The InChIKey is XGTDXJITIARWQG-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-16-10-18(12-19(11-16)30-25-29-13-17-6-5-7-21(17)31-25)22-14-28-24(35-22)27(33)9-8-20(23(32)34-4)26(2,3)15-27/h10-14,20,33H,5-9,15H2,1-4H3,(H,29,30,31)/t20-,27-/m0/s1.

What are the key properties of cis-methyl (1R,4S)-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-carboxylate?

cis-methyl (1R,4S)-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-carboxylate has a molecular weight of 492.65 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,4S)-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-carboxylate is sourced from PubChem (CID 122670161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).