sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride

C60H78ClN6NaO8S2 — CID 158452768

About sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride

sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride (PubChem CID 158452768) has the molecular formula C60H78ClN6NaO8S2 and a molecular weight of 1133.89 g/mol. Its IUPAC name is sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride.

Molecular Properties

• Compound Name: sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride
• PubChem CID: 158452768
• Molecular Formula: C60H78ClN6NaO8S2
• Molecular Weight: 1133.89 g/mol
• Exact Mass: 1132.49
• IUPAC Name: sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride
• SMILES: CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncccn3)CC2)[C@@H](C)C1.CC1CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)[C@@H](C)C1.Clc1ncccn1.[H-].[Na+]
• InChI: InChI=1S/C30H37N3O4S.C26H37NO4S.C4H3ClN2.Na.H/c1-19-7-12-24(20(2)17-19)27(34)33(21-8-10-22(11-9-21)37-29-31-15-6-16-32-29)25-18-23(13-14-30(3,4)5)38-26(25)28(35)36;1-16-6-11-21(17(2)14-16)24(29)27(18-7-9-19(28)10-8-18)22-15-20(12-13-26(3,4)5)32-23(22)25(30)31;5-4-6-2-1-3-7-4;;/h6-7,15-16,18,20-22,24H,8-12,17H2,1-5H3,(H,35,36);15-19,21,28H,6-11,14H2,1-5H3,(H,30,31);1-3H;;/q;;;+1;-1/t20-,21?,22?,24-;16?,17-,18?,19?,21-;;;/m00.../s1
• InChIKey: HOFACZMXBWIJQA-YLSRQSIISA-N
• XLogP: 10.15
• TPSA: 196.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.89
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride?

The IUPAC name of sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride (CID 158452768) is sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride.

What is the SMILES notation for sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride?

The canonical SMILES for sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride is CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncccn3)CC2)[C@@H](C)C1.CC1CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)[C@@H](C)C1.Clc1ncccn1.[H-].[Na+].

What is the InChIKey of sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride?

The InChIKey is HOFACZMXBWIJQA-YLSRQSIISA-N. The full InChI is InChI=1S/C30H37N3O4S.C26H37NO4S.C4H3ClN2.Na.H/c1-19-7-12-24(20(2)17-19)27(34)33(21-8-10-22(11-9-21)37-29-31-15-6-16-32-29)25-18-23(13-14-30(3,4)5)38-26(25)28(35)36;1-16-6-11-21(17(2)14-16)24(29)27(18-7-9-19(28)10-8-18)22-15-20(12-13-26(3,4)5)32-23(22)25(30)31;5-4-6-2-1-3-7-4;;/h6-7,15-16,18,20-22,24H,8-12,17H2,1-5H3,(H,35,36);15-19,21,28H,6-11,14H2,1-5H3,(H,30,31);1-3H;;/q;;;+1;-1/t20-,21?,22?,24-;16?,17-,18?,19?,21-;;;/m00.../s1.

What are the key properties of sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride?

sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride has a molecular weight of 1133.89 g/mol, XLogP of 10.15, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloropyrimidine;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,2S)-2,4-dimethylcyclohexanecarbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;hydride is sourced from PubChem (CID 158452768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).