1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride

C72H71ClF6N16O2S2 — CID 158221286

About 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride

1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 158221286) has the molecular formula C72H71ClF6N16O2S2 and a molecular weight of 1406.04 g/mol. Its IUPAC name is 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride
• PubChem CID: 158221286
• Molecular Formula: C72H71ClF6N16O2S2
• Molecular Weight: 1406.04 g/mol
• Exact Mass: 1404.50
• IUPAC Name: 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1ccc(C2(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2)cn1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1(c2ccc(N)nc2)CC1
• InChI: InChI=1S/C36H35F3N8OS.C33H33F3N8S.C3H3ClO/c1-3-32(48)45-31-7-5-24(18-41-31)35(10-11-35)20-47-26(17-40)14-28-22(2)23(4-6-30(28)47)19-46-12-8-25(9-13-46)44-33-29-15-27(16-36(37,38)39)49-34(29)43-21-42-33;1-20-21(2-4-28-26(20)12-24(15-37)44(28)18-32(8-9-32)22-3-5-29(38)39-16-22)17-43-10-6-23(7-11-43)42-30-27-13-25(14-33(34,35)36)45-31(27)41-19-40-30;1-2-3(4)5/h3-7,14-15,18,21,25H,1,8-13,16,19-20H2,2H3,(H,41,45,48)(H,42,43,44);2-5,12-13,16,19,23H,6-11,14,17-18H2,1H3,(H2,38,39)(H,40,41,42);2H,1H2
• InChIKey: GDGUWROLNDHUCL-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 237.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.04
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride?

The IUPAC name of 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride (CID 158221286) is 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride.

What is the SMILES notation for 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride?

The canonical SMILES for 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1ccc(C2(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2)cn1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1(c2ccc(N)nc2)CC1.

What is the InChIKey of 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride?

The InChIKey is GDGUWROLNDHUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N8OS.C33H33F3N8S.C3H3ClO/c1-3-32(48)45-31-7-5-24(18-41-31)35(10-11-35)20-47-26(17-40)14-28-22(2)23(4-6-30(28)47)19-46-12-8-25(9-13-46)44-33-29-15-27(16-36(37,38)39)49-34(29)43-21-42-33;1-20-21(2-4-28-26(20)12-24(15-37)44(28)18-32(8-9-32)22-3-5-29(38)39-16-22)17-43-10-6-23(7-11-43)42-30-27-13-25(14-33(34,35)36)45-31(27)41-19-40-30;1-2-3(4)5/h3-7,14-15,18,21,25H,1,8-13,16,19-20H2,2H3,(H,41,45,48)(H,42,43,44);2-5,12-13,16,19,23H,6-11,14,17-18H2,1H3,(H2,38,39)(H,40,41,42);2H,1H2.

What are the key properties of 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride?

1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1406.04 g/mol, XLogP of 14.91, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(6-amino-3-pyridinyl)cyclopropyl]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;N-[5-[1-[[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]cyclopropyl]-2-pyridinyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 158221286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).