1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride

C98H110Cl2F9N21O4S3 — CID 158732533

About 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride

1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride (PubChem CID 158732533) has the molecular formula C98H110Cl2F9N21O4S3 and a molecular weight of 1984.19 g/mol. Its IUPAC name is 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride
• PubChem CID: 158732533
• Molecular Formula: C98H110Cl2F9N21O4S3
• Molecular Weight: 1984.19 g/mol
• Exact Mass: 1981.74
• IUPAC Name: 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride
• SMILES: C=CC(=O)Cl.C=CC(=O)NC1CC(Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1CC(N)C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1CC(NC(=O)OC(C)(C)C)C1.Cl
• InChI: InChI=1S/C34H40F3N7O2S.C32H34F3N7OS.C29H32F3N7S.C3H3ClO.ClH/c1-20-22(5-6-29-27(20)13-25(16-38)44(29)17-21-11-24(12-21)42-32(45)46-33(2,3)4)18-43-9-7-23(8-10-43)41-30-28-14-26(15-34(35,36)37)47-31(28)40-19-39-30;1-3-29(43)39-23-10-20(11-23)16-42-24(15-36)12-26-19(2)21(4-5-28(26)42)17-41-8-6-22(7-9-41)40-30-27-13-25(14-32(33,34)35)44-31(27)38-18-37-30;1-17-19(2-3-26-24(17)10-22(13-33)39(26)14-18-8-20(34)9-18)15-38-6-4-21(5-7-38)37-27-25-11-23(12-29(30,31)32)40-28(25)36-16-35-27;1-2-3(4)5;/h5-6,13-14,19,21,23-24H,7-12,15,17-18H2,1-4H3,(H,42,45)(H,39,40,41);3-5,12-13,18,20,22-23H,1,6-11,14,16-17H2,2H3,(H,39,43)(H,37,38,40);2-3,10-11,16,18,20-21H,4-9,12,14-15,34H2,1H3,(H,35,36,37);2H,1H2;1H
• InChIKey: SSLFUJAIMPMMMJ-UHFFFAOYSA-N
• XLogP: 20.50
• TPSA: 319.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1984.19
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

The IUPAC name of 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride (CID 158732533) is 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride.

What is the SMILES notation for 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

The canonical SMILES for 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)NC1CC(Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1CC(N)C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1CC(NC(=O)OC(C)(C)C)C1.Cl.

What is the InChIKey of 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

The InChIKey is SSLFUJAIMPMMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O2S.C32H34F3N7OS.C29H32F3N7S.C3H3ClO.ClH/c1-20-22(5-6-29-27(20)13-25(16-38)44(29)17-21-11-24(12-21)42-32(45)46-33(2,3)4)18-43-9-7-23(8-10-43)41-30-28-14-26(15-34(35,36)37)47-31(28)40-19-39-30;1-3-29(43)39-23-10-20(11-23)16-42-24(15-36)12-26-19(2)21(4-5-28(26)42)17-41-8-6-22(7-9-41)40-30-27-13-25(14-32(33,34)35)44-31(27)38-18-37-30;1-17-19(2-3-26-24(17)10-22(13-33)39(26)14-18-8-20(34)9-18)15-38-6-4-21(5-7-38)37-27-25-11-23(12-29(30,31)32)40-28(25)36-16-35-27;1-2-3(4)5;/h5-6,13-14,19,21,23-24H,7-12,15,17-18H2,1-4H3,(H,42,45)(H,39,40,41);3-5,12-13,18,20,22-23H,1,6-11,14,16-17H2,2H3,(H,39,43)(H,37,38,40);2-3,10-11,16,18,20-21H,4-9,12,14-15,34H2,1H3,(H,35,36,37);2H,1H2;1H.

What are the key properties of 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride?

1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride has a molecular weight of 1984.19 g/mol, XLogP of 20.50, 25 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminocyclobutyl)methyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate;N-[3-[[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]methyl]cyclobutyl]prop-2-enamide;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 158732533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).