1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane

C77H89F6N15O2S2 — CID 161176662

IUPAC1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane
SMILESC1CCOC1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.CCN(CC)CC.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)cc1
InChIInChI=1S/C35H34F3N7OS.C32H32F3N7S.C6H15N.C4H8O/c1-3-32(46)42-25-7-4-23(5-8-25)10-15-45-27(19-39)16-29-22(2)24(6-9-31(29)45)20-44-13-11-26(12-14-44)43-33-30-17-28(18-35(36,37)38)47-34(30)41-21-40-33;1-20-22(4-7-29-27(20)14-25(17-36)42(29)13-8-21-2-5-23(37)6-3-21)18-41-11-9-24(10-12-41)40-30-28-15-26(16-32(33,34)35)43-31(28)39-19-38-30;1-4-7(5-2)6-3;1-2-4-5-3-1/h3-9,16-17,21,26H,1,10-15,18,20H2,2H3,(H,42,46)(H,40,41,43);2-7,14-15,19,24H,8-13,16,18,37H2,1H3,(H,38,39,40);4-6H2,1-3H3;1-4H2
InChIKeyURXDSEXYIMFLRV-UHFFFAOYSA-N
MW1434.78 g/mol
LogP16.35
Rot. Bonds21

About 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane

1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane (PubChem CID 161176662) has the molecular formula C77H89F6N15O2S2 and a molecular weight of 1434.78 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane
PubChem CID161176662
Molecular FormulaC77H89F6N15O2S2
Molecular Weight1434.78 g/mol
Exact Mass1433.67
IUPAC Name1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane
SMILESC1CCOC1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.CCN(CC)CC.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)cc1
InChIInChI=1S/C35H34F3N7OS.C32H32F3N7S.C6H15N.C4H8O/c1-3-32(46)42-25-7-4-23(5-8-25)10-15-45-27(19-39)16-29-22(2)24(6-9-31(29)45)20-44-13-11-26(12-14-44)43-33-30-17-28(18-35(36,37)38)47-34(30)41-21-40-33;1-20-22(4-7-29-27(20)14-25(17-36)42(29)13-8-21-2-5-23(37)6-3-21)18-41-11-9-24(10-12-41)40-30-28-15-26(16-32(33,34)35)43-31(28)39-19-38-30;1-4-7(5-2)6-3;1-2-4-5-3-1/h3-9,16-17,21,26H,1,10-15,18,20H2,2H3,(H,42,46)(H,40,41,43);2-7,14-15,19,24H,8-13,16,18,37H2,1H3,(H,38,39,40);4-6H2,1-3H3;1-4H2
InChIKeyURXDSEXYIMFLRV-UHFFFAOYSA-N
XLogP16.35
TPSA207.13 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.78
LogP ≤ 516.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane with MolForge

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Related Compounds

1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
CID 130375983
4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
CID 130376005
4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
CID 130376007
4-Methyl-1-(2-piperidin-4-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636542
4-Methyl-1-(2-morpholin-4-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636546
4-[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]-N-methylpiperazine-1-sulfonamide
CID 117636547
4-Methyl-1-(2-piperazin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636564
4-Methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636565
4-Methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636582
CID 117636585
CID 117636585
4-Methyl-1-[2-(4-propanoylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636594
1-[2-(1-Acetylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636596

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane?
The IUPAC name of 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane (CID 161176662) is 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane.
What is the SMILES notation for 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane?
The canonical SMILES for 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane is C1CCOC1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.CCN(CC)CC.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane?
The InChIKey is URXDSEXYIMFLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7OS.C32H32F3N7S.C6H15N.C4H8O/c1-3-32(46)42-25-7-4-23(5-8-25)10-15-45-27(19-39)16-29-22(2)24(6-9-31(29)45)20-44-13-11-26(12-14-44)43-33-30-17-28(18-35(36,37)38)47-34(30)41-21-40-33;1-20-22(4-7-29-27(20)14-25(17-36)42(29)13-8-21-2-5-23(37)6-3-21)18-41-11-9-24(10-12-41)40-30-28-15-26(16-32(33,34)35)43-31(28)39-19-38-30;1-4-7(5-2)6-3;1-2-4-5-3-1/h3-9,16-17,21,26H,1,10-15,18,20H2,2H3,(H,42,46)(H,40,41,43);2-7,14-15,19,24H,8-13,16,18,37H2,1H3,(H,38,39,40);4-6H2,1-3H3;1-4H2.
What are the key properties of 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane?
1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane has a molecular weight of 1434.78 g/mol, XLogP of 16.35, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[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]phenyl]prop-2-enamide;N,N-diethylethanamine;oxolane is sourced from PubChem (CID 161176662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).