methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate

C24H25F3N4O4S — CID 150966535

IUPACmethyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C24H25F3N4O4S/c1-34-22(32)15-7-16(9-17(8-15)31-23(33)35-12-14-5-3-2-4-6-14)30-20-19-10-18(11-24(25,26)27)36-21(19)29-13-28-20/h2-6,10,13,15-17H,7-9,11-12H2,1H3,(H,31,33)(H,28,29,30)/t15-,16+,17-/m0/s1
InChIKeyLNEXQQRGMHJEMW-BBWFWOEESA-N
MW522.55 g/mol
LogP4.84
Rot. Bonds7

About methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate

methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate (PubChem CID 150966535) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
PubChem CID150966535
Molecular FormulaC24H25F3N4O4S
Molecular Weight522.55 g/mol
Exact Mass522.15
IUPAC Namemethyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C24H25F3N4O4S/c1-34-22(32)15-7-16(9-17(8-15)31-23(33)35-12-14-5-3-2-4-6-14)30-20-19-10-18(11-24(25,26)27)36-21(19)29-13-28-20/h2-6,10,13,15-17H,7-9,11-12H2,1H3,(H,31,33)(H,28,29,30)/t15-,16+,17-/m0/s1
InChIKeyLNEXQQRGMHJEMW-BBWFWOEESA-N
XLogP4.84
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate (CID 150966535) is methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.
What is the InChIKey of methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is LNEXQQRGMHJEMW-BBWFWOEESA-N. The full InChI is InChI=1S/C24H25F3N4O4S/c1-34-22(32)15-7-16(9-17(8-15)31-23(33)35-12-14-5-3-2-4-6-14)30-20-19-10-18(11-24(25,26)27)36-21(19)29-13-28-20/h2-6,10,13,15-17H,7-9,11-12H2,1H3,(H,31,33)(H,28,29,30)/t15-,16+,17-/m0/s1.
What are the key properties of methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 522.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 150966535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).