1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride

C145H177ClF12N26O6S4 — CID 159554232

IUPAC1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride
SMILESC.C.C.CCc1nc(NC2CCC(Cc3ccc4c(cc(C#N)n4CC45CC(CC(C)=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(N)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)OC(C)(C)C)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCNCC2)c2cc(CC(F)(F)F)sc2n1.Cc1c(C=O)ccc2c1cc(C#N)n2CC12CC(NC(=O)OC(C)(C)C)(C1)C2.Cl
InChIInChI=1S/C37H44F3N7O2S.C36H40F3N5OS.C32H36F3N7S.C22H25N3O3.C15H19F3N4S.3CH4.ClH/c1-6-30-43-31(28-14-26(15-37(38,39)40)50-32(28)44-30)42-24-9-11-46(12-10-24)17-23-7-8-29-27(22(23)2)13-25(16-41)47(29)21-35-18-36(19-35,20-35)45-33(48)49-34(3,4)5;1-4-31-42-32(29-13-27(15-36(37,38)39)46-33(29)43-31)41-25-8-5-23(6-9-25)11-24-7-10-30-28(22(24)3)12-26(16-40)44(30)20-35-17-34(18-35,19-35)14-21(2)45;1-3-27-39-28(25-11-23(12-32(33,34)35)43-29(25)40-27)38-21-6-8-41(9-7-21)14-20-4-5-26-24(19(20)2)10-22(13-36)42(26)18-30-15-31(37,16-30)17-30;1-14-15(9-26)5-6-18-17(14)7-16(8-23)25(18)13-21-10-22(11-21,12-21)24-19(27)28-20(2,3)4;1-2-12-21-13(20-9-3-5-19-6-4-9)11-7-10(8-15(16,17)18)23-14(11)22-12;;;;/h7-8,13-14,24H,6,9-12,15,17-21H2,1-5H3,(H,45,48)(H,42,43,44);7,10,12-13,23,25H,4-6,8-9,11,14-15,17-20H2,1-3H3,(H,41,42,43);4-5,10-11,21H,3,6-9,12,14-18,37H2,1-2H3,(H,38,39,40);5-7,9H,10-13H2,1-4H3,(H,24,27);7,9,19H,2-6,8H2,1H3,(H,20,21,22);3*1H4;1H
InChIKeyXTRZVESOEYRHLQ-UHFFFAOYSA-N
MW2771.88 g/mol
LogP33.26
Rot. Bonds35

About 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride

1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride (PubChem CID 159554232) has the molecular formula C145H177ClF12N26O6S4 and a molecular weight of 2771.88 g/mol. Its IUPAC name is 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride.

Molecular Properties

Compound Name1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride
PubChem CID159554232
Molecular FormulaC145H177ClF12N26O6S4
Molecular Weight2771.88 g/mol
Exact Mass2769.27
IUPAC Name1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride
SMILESC.C.C.CCc1nc(NC2CCC(Cc3ccc4c(cc(C#N)n4CC45CC(CC(C)=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(N)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)OC(C)(C)C)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCNCC2)c2cc(CC(F)(F)F)sc2n1.Cc1c(C=O)ccc2c1cc(C#N)n2CC12CC(NC(=O)OC(C)(C)C)(C1)C2.Cl
InChIInChI=1S/C37H44F3N7O2S.C36H40F3N5OS.C32H36F3N7S.C22H25N3O3.C15H19F3N4S.3CH4.ClH/c1-6-30-43-31(28-14-26(15-37(38,39)40)50-32(28)44-30)42-24-9-11-46(12-10-24)17-23-7-8-29-27(22(23)2)13-25(16-41)47(29)21-35-18-36(19-35,20-35)45-33(48)49-34(3,4)5;1-4-31-42-32(29-13-27(15-36(37,38)39)46-33(29)43-31)41-25-8-5-23(6-9-25)11-24-7-10-30-28(22(24)3)12-26(16-40)44(30)20-35-17-34(18-35,19-35)14-21(2)45;1-3-27-39-28(25-11-23(12-32(33,34)35)43-29(25)40-27)38-21-6-8-41(9-7-21)14-20-4-5-26-24(19(20)2)10-22(13-36)42(26)18-30-15-31(37,16-30)17-30;1-14-15(9-26)5-6-18-17(14)7-16(8-23)25(18)13-21-10-22(11-21,12-21)24-19(27)28-20(2,3)4;1-2-12-21-13(20-9-3-5-19-6-4-9)11-7-10(8-15(16,17)18)23-14(11)22-12;;;;/h7-8,13-14,24H,6,9-12,15,17-21H2,1-5H3,(H,45,48)(H,42,43,44);7,10,12-13,23,25H,4-6,8-9,11,14-15,17-20H2,1-3H3,(H,41,42,43);4-5,10-11,21H,3,6-9,12,14-18,37H2,1-2H3,(H,38,39,40);5-7,9H,10-13H2,1-4H3,(H,24,27);7,9,19H,2-6,8H2,1H3,(H,20,21,22);3*1H4;1H
InChIKeyXTRZVESOEYRHLQ-UHFFFAOYSA-N
XLogP33.26
TPSA421.45 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds35
Heavy Atoms194
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002771.88
LogP ≤ 533.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride?
The IUPAC name of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride (CID 159554232) is 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride.
What is the SMILES notation for 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride?
The canonical SMILES for 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride is C.C.C.CCc1nc(NC2CCC(Cc3ccc4c(cc(C#N)n4CC45CC(CC(C)=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(N)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)OC(C)(C)C)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCNCC2)c2cc(CC(F)(F)F)sc2n1.Cc1c(C=O)ccc2c1cc(C#N)n2CC12CC(NC(=O)OC(C)(C)C)(C1)C2.Cl.
What is the InChIKey of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride?
The InChIKey is XTRZVESOEYRHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N7O2S.C36H40F3N5OS.C32H36F3N7S.C22H25N3O3.C15H19F3N4S.3CH4.ClH/c1-6-30-43-31(28-14-26(15-37(38,39)40)50-32(28)44-30)42-24-9-11-46(12-10-24)17-23-7-8-29-27(22(23)2)13-25(16-41)47(29)21-35-18-36(19-35,20-35)45-33(48)49-34(3,4)5;1-4-31-42-32(29-13-27(15-36(37,38)39)46-33(29)43-31)41-25-8-5-23(6-9-25)11-24-7-10-30-28(22(24)3)12-26(16-40)44(30)20-35-17-34(18-35,19-35)14-21(2)45;1-3-27-39-28(25-11-23(12-32(33,34)35)43-29(25)40-27)38-21-6-8-41(9-7-21)14-20-4-5-26-24(19(20)2)10-22(13-36)42(26)18-30-15-31(37,16-30)17-30;1-14-15(9-26)5-6-18-17(14)7-16(8-23)25(18)13-21-10-22(11-21,12-21)24-19(27)28-20(2,3)4;1-2-12-21-13(20-9-3-5-19-6-4-9)11-7-10(8-15(16,17)18)23-14(11)22-12;;;;/h7-8,13-14,24H,6,9-12,15,17-21H2,1-5H3,(H,45,48)(H,42,43,44);7,10,12-13,23,25H,4-6,8-9,11,14-15,17-20H2,1-3H3,(H,41,42,43);4-5,10-11,21H,3,6-9,12,14-18,37H2,1-2H3,(H,38,39,40);5-7,9H,10-13H2,1-4H3,(H,24,27);7,9,19H,2-6,8H2,1H3,(H,20,21,22);3*1H4;1H.
What are the key properties of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride?
1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride has a molecular weight of 2771.88 g/mol, XLogP of 33.26, 35 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride is sourced from PubChem (CID 159554232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).