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

C42H42F6N10O4S2 — CID 158368826

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

benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 158368826) has the molecular formula C42H42F6N10O4S2 and a molecular weight of 928.99 g/mol. Its IUPAC name is benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
• PubChem CID: 158368826
• Molecular Formula: C42H42F6N10O4S2
• Molecular Weight: 928.99 g/mol
• Exact Mass: 928.27
• IUPAC Name: benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
• SMILES: N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1.O=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1)OCc1ccccc1
• InChI: InChI=1S/C25H24F3N5O3S.C17H18F3N5OS/c26-25(27,28)12-19-11-20-21(30-14-31-23(20)37-19)32-17-8-16(22-29-6-7-35-22)9-18(10-17)33-24(34)36-13-15-4-2-1-3-5-15;18-17(19,20)7-12-6-13-14(23-8-24-16(13)27-12)25-11-4-9(3-10(21)5-11)15-22-1-2-26-15/h1-7,11,14,16-18H,8-10,12-13H2,(H,33,34)(H,30,31,32);1-2,6,8-11H,3-5,7,21H2,(H,23,24,25)/t16-,17+,18-;9-,10+,11-/m01/s1
• InChIKey: GUIXUKAKMZOXBD-MVFQMINBSA-N
• XLogP: 9.69
• TPSA: 192.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.99
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (CID 158368826) is benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.

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

The canonical SMILES for benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1.O=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1)OCc1ccccc1.

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

The InChIKey is GUIXUKAKMZOXBD-MVFQMINBSA-N. The full InChI is InChI=1S/C25H24F3N5O3S.C17H18F3N5OS/c26-25(27,28)12-19-11-20-21(30-14-31-23(20)37-19)32-17-8-16(22-29-6-7-35-22)9-18(10-17)33-24(34)36-13-15-4-2-1-3-5-15;18-17(19,20)7-12-6-13-14(23-8-24-16(13)27-12)25-11-4-9(3-10(21)5-11)15-22-1-2-26-15/h1-7,11,14,16-18H,8-10,12-13H2,(H,33,34)(H,30,31,32);1-2,6,8-11H,3-5,7,21H2,(H,23,24,25)/t16-,17+,18-;9-,10+,11-/m01/s1.

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

benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 928.99 g/mol, XLogP of 9.69, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;(1S,3R,5R)-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 158368826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).