2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C96H82F15N35O3 — CID 157469476

About 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 157469476) has the molecular formula C96H82F15N35O3 and a molecular weight of 2058.92 g/mol. Its IUPAC name is 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 157469476
• Molecular Formula: C96H82F15N35O3
• Molecular Weight: 2058.92 g/mol
• Exact Mass: 2057.71
• IUPAC Name: 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(=O)Nc1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.N#CCNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.N#Cc1cnc(NCCC2CCCCN2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCCCN2CCOCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCCN2CCOCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C22H16F3N7O.C20H20F3N7O.C20H20F3N7.C19H18F3N7O.C15H8F3N7/c1-12(33)31-16-4-2-13(3-5-16)8-29-21-30-9-14(7-26)19(32-21)18-11-28-20-17(18)6-15(10-27-20)22(23,24)25;21-20(22,23)14-8-15-16(12-27-18(15)26-11-14)17-13(9-24)10-28-19(29-17)25-2-1-3-30-4-6-31-7-5-30;21-20(22,23)13-7-15-16(11-28-18(15)27-10-13)17-12(8-24)9-29-19(30-17)26-6-4-14-3-1-2-5-25-14;20-19(21,22)13-7-14-15(11-26-17(14)25-10-13)16-12(8-23)9-27-18(28-16)24-1-2-29-3-5-30-6-4-29;16-15(17,18)9-3-10-11(7-23-13(10)22-6-9)12-8(4-20)5-24-14(25-12)21-2-1-19/h2-6,9-11H,8H2,1H3,(H,27,28)(H,31,33)(H,29,30,32);8,10-12H,1-7H2,(H,26,27)(H,25,28,29);7,9-11,14,25H,1-6H2,(H,27,28)(H,26,29,30);7,9-11H,1-6H2,(H,25,26)(H,24,27,28);3,5-7H,2H2,(H,22,23)(H,21,24,25)
• InChIKey: BUVYSMDJPLWRMN-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 541.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.92
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 157469476) is 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(=O)Nc1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.N#CCNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.N#Cc1cnc(NCCC2CCCCN2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCCCN2CCOCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCCN2CCOCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.

What is the InChIKey of 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is BUVYSMDJPLWRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O.C20H20F3N7O.C20H20F3N7.C19H18F3N7O.C15H8F3N7/c1-12(33)31-16-4-2-13(3-5-16)8-29-21-30-9-14(7-26)19(32-21)18-11-28-20-17(18)6-15(10-27-20)22(23,24)25;21-20(22,23)14-8-15-16(12-27-18(15)26-11-14)17-13(9-24)10-28-19(29-17)25-2-1-3-30-4-6-31-7-5-30;21-20(22,23)13-7-15-16(11-28-18(15)27-10-13)17-12(8-24)9-29-19(30-17)26-6-4-14-3-1-2-5-25-14;20-19(21,22)13-7-14-15(11-26-17(14)25-10-13)16-12(8-23)9-27-18(28-16)24-1-2-29-3-5-30-6-4-29;16-15(17,18)9-3-10-11(7-23-13(10)22-6-9)12-8(4-20)5-24-14(25-12)21-2-1-19/h2-6,9-11H,8H2,1H3,(H,27,28)(H,31,33)(H,29,30,32);8,10-12H,1-7H2,(H,26,27)(H,25,28,29);7,9-11,14,25H,1-6H2,(H,27,28)(H,26,29,30);7,9-11H,1-6H2,(H,25,26)(H,24,27,28);3,5-7H,2H2,(H,22,23)(H,21,24,25).

What are the key properties of 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2058.92 g/mol, XLogP of 16.88, 24 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157469476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).