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

C27H32F3N5O5S — CID 151424738

IUPACbenzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCOC(CNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OC
InChIInChI=1S/C27H32F3N5O5S/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/h3-7,11,15,17-19,22H,8-10,12-14H2,1-2H3,(H,31,36)(H,35,37)(H,32,33,34)/t17-,18+,19-/m0/s1
InChIKeyPBHAXTFSMHEFDX-OTWHNJEPSA-N
MW595.64 g/mol
LogP4.41
Rot. Bonds11

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

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 (PubChem CID 151424738) has the molecular formula C27H32F3N5O5S and a molecular weight of 595.64 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.

Molecular Properties

Compound Namebenzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID151424738
Molecular FormulaC27H32F3N5O5S
Molecular Weight595.64 g/mol
Exact Mass595.21
IUPAC Namebenzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCOC(CNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OC
InChIInChI=1S/C27H32F3N5O5S/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/h3-7,11,15,17-19,22H,8-10,12-14H2,1-2H3,(H,31,36)(H,35,37)(H,32,33,34)/t17-,18+,19-/m0/s1
InChIKeyPBHAXTFSMHEFDX-OTWHNJEPSA-N
XLogP4.41
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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?
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 (CID 151424738) 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.
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?
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 is COC(CNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OC.
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?
The InChIKey is PBHAXTFSMHEFDX-OTWHNJEPSA-N. The full InChI is InChI=1S/C27H32F3N5O5S/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/h3-7,11,15,17-19,22H,8-10,12-14H2,1-2H3,(H,31,36)(H,35,37)(H,32,33,34)/t17-,18+,19-/m0/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?
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 has a molecular weight of 595.64 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 151424738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).