6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride

C29H36ClF3N4O3S2 — CID 159803849

About 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride

6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride (PubChem CID 159803849) has the molecular formula C29H36ClF3N4O3S2 and a molecular weight of 645.21 g/mol. Its IUPAC name is 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride
• PubChem CID: 159803849
• Molecular Formula: C29H36ClF3N4O3S2
• Molecular Weight: 645.21 g/mol
• Exact Mass: 644.19
• IUPAC Name: 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride
• SMILES: C=CS(=O)(=O)CCCCCC(=O)c1ccc(CN[C@H]2CC[C@@H](N(C)c3ncnc4sc(CC(F)(F)F)cc34)C2)cc1.Cl
• InChI: InChI=1S/C29H35F3N4O3S2.ClH/c1-3-41(38,39)14-6-4-5-7-26(37)21-10-8-20(9-11-21)18-33-22-12-13-23(15-22)36(2)27-25-16-24(17-29(30,31)32)40-28(25)35-19-34-27;/h3,8-11,16,19,22-23,33H,1,4-7,12-15,17-18H2,2H3;1H/t22-,23+;/m0./s1
• InChIKey: FCYQLHZTZGBUSU-PEADMDKFSA-N
• XLogP: 6.67
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.21
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride?

The IUPAC name of 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride (CID 159803849) is 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride.

What is the SMILES notation for 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride?

The canonical SMILES for 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride is C=CS(=O)(=O)CCCCCC(=O)c1ccc(CN[C@H]2CC[C@@H](N(C)c3ncnc4sc(CC(F)(F)F)cc34)C2)cc1.Cl.

What is the InChIKey of 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride?

The InChIKey is FCYQLHZTZGBUSU-PEADMDKFSA-N. The full InChI is InChI=1S/C29H35F3N4O3S2.ClH/c1-3-41(38,39)14-6-4-5-7-26(37)21-10-8-20(9-11-21)18-33-22-12-13-23(15-22)36(2)27-25-16-24(17-29(30,31)32)40-28(25)35-19-34-27;/h3,8-11,16,19,22-23,33H,1,4-7,12-15,17-18H2,2H3;1H/t22-,23+;/m0./s1.

What are the key properties of 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride?

6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride has a molecular weight of 645.21 g/mol, XLogP of 6.67, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethenylsulfonyl-1-[4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]phenyl]hexan-1-one;hydrochloride is sourced from PubChem (CID 159803849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).