5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C56H72F3N13O7S2 — CID 170063613

IUPAC5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESC=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OC/C(N)=C/N(N)CCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C56H72F3N13O7S2/c1-3-50(73)67-45-10-8-37(26-48(45)79-33-39(61)32-71(62)19-21-77-23-25-78-24-22-76-20-15-63-51(74)7-5-4-6-49-52-46(34-80-49)68-55(75)69-52)12-18-72-41(30-60)27-43-36(2)38(9-11-47(43)72)31-70-16-13-40(14-17-70)66-53-44-28-42(29-56(57,58)59)81-54(44)65-35-64-53/h3,8-11,26-28,32,35,40,46,49,52H,1,4-7,12-25,29,31,33-34,61-62H2,2H3,(H,63,74)(H,67,73)(H,64,65,66)(H2,68,69,75)/b39-32-/t46-,49-,52-/m1/s1
InChIKeyAGEUCOSSXSXAEF-YKWDWIQUSA-N
MW1160.40 g/mol
LogP6.62
Rot. Bonds31

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 170063613) has the molecular formula C56H72F3N13O7S2 and a molecular weight of 1160.40 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
PubChem CID170063613
Molecular FormulaC56H72F3N13O7S2
Molecular Weight1160.40 g/mol
Exact Mass1159.51
IUPAC Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESC=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OC/C(N)=C/N(N)CCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C56H72F3N13O7S2/c1-3-50(73)67-45-10-8-37(26-48(45)79-33-39(61)32-71(62)19-21-77-23-25-78-24-22-76-20-15-63-51(74)7-5-4-6-49-52-46(34-80-49)68-55(75)69-52)12-18-72-41(30-60)27-43-36(2)38(9-11-47(43)72)31-70-16-13-40(14-17-70)66-53-44-28-42(29-56(57,58)59)81-54(44)65-35-64-53/h3,8-11,26-28,32,35,40,46,49,52H,1,4-7,12-25,29,31,33-34,61-62H2,2H3,(H,63,74)(H,67,73)(H,64,65,66)(H2,68,69,75)/b39-32-/t46-,49-,52-/m1/s1
InChIKeyAGEUCOSSXSXAEF-YKWDWIQUSA-N
XLogP6.62
TPSA261.30 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001160.40
LogP ≤ 56.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 170063613) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OC/C(N)=C/N(N)CCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.
What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is AGEUCOSSXSXAEF-YKWDWIQUSA-N. The full InChI is InChI=1S/C56H72F3N13O7S2/c1-3-50(73)67-45-10-8-37(26-48(45)79-33-39(61)32-71(62)19-21-77-23-25-78-24-22-76-20-15-63-51(74)7-5-4-6-49-52-46(34-80-49)68-55(75)69-52)12-18-72-41(30-60)27-43-36(2)38(9-11-47(43)72)31-70-16-13-40(14-17-70)66-53-44-28-42(29-56(57,58)59)81-54(44)65-35-64-53/h3,8-11,26-28,32,35,40,46,49,52H,1,4-7,12-25,29,31,33-34,61-62H2,2H3,(H,63,74)(H,67,73)(H,64,65,66)(H2,68,69,75)/b39-32-/t46-,49-,52-/m1/s1.
What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1160.40 g/mol, XLogP of 6.62, 31 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 170063613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).