benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C50H55F6N9O9S2 — CID 158243055

About benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 158243055) has the molecular formula C50H55F6N9O9S2 and a molecular weight of 1104.17 g/mol. Its IUPAC name is benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 158243055
• Molecular Formula: C50H55F6N9O9S2
• Molecular Weight: 1104.17 g/mol
• Exact Mass: 1103.35
• IUPAC Name: benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
• SMILES: COC(CNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OC.O=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](C(=O)O)C1)OCc1ccccc1
• InChI: InChI=1S/C27H32F3N5O5S.C23H23F3N4O4S/c1-38-22(39-2)13-31-24(36)17-8-18(10-19(9-17)35-26(37)40-14-16-6-4-3-5-7-16)34-23-21-11-20(12-27(28,29)30)41-25(21)33-15-32-23;24-23(25,26)10-17-9-18-19(27-12-28-20(18)35-17)29-15-6-14(21(31)32)7-16(8-15)30-22(33)34-11-13-4-2-1-3-5-13/h3-7,11,15,17-19,22H,8-10,12-14H2,1-2H3,(H,31,36)(H,35,37)(H,32,33,34);1-5,9,12,14-16H,6-8,10-11H2,(H,30,33)(H,31,32)(H,27,28,29)/t17-,18+,19-;14-,15+,16-/m00/s1
• InChIKey: GFUBKMHTPUGZRK-PABAXXDGSA-N
• XLogP: 9.16
• TPSA: 237.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.17
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 158243055) is benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is COC(CNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OC.O=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](C(=O)O)C1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is GFUBKMHTPUGZRK-PABAXXDGSA-N. The full InChI is InChI=1S/C27H32F3N5O5S.C23H23F3N4O4S/c1-38-22(39-2)13-31-24(36)17-8-18(10-19(9-17)35-26(37)40-14-16-6-4-3-5-7-16)34-23-21-11-20(12-27(28,29)30)41-25(21)33-15-32-23;24-23(25,26)10-17-9-18-19(27-12-28-20(18)35-17)29-15-6-14(21(31)32)7-16(8-15)30-22(33)34-11-13-4-2-1-3-5-13/h3-7,11,15,17-19,22H,8-10,12-14H2,1-2H3,(H,31,36)(H,35,37)(H,32,33,34);1-5,9,12,14-16H,6-8,10-11H2,(H,30,33)(H,31,32)(H,27,28,29)/t17-,18+,19-;14-,15+,16-/m00/s1.

What are the key properties of benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?

benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 1104.17 g/mol, XLogP of 9.16, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158243055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).