2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C90H78F12N32O3 — CID 159928608

About 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 159928608) has the molecular formula C90H78F12N32O3 and a molecular weight of 1883.81 g/mol. Its IUPAC name is 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 159928608
• Molecular Formula: C90H78F12N32O3
• Molecular Weight: 1883.81 g/mol
• Exact Mass: 1882.67
• IUPAC Name: 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: COc1ncc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N(C)CCN(C)C)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1cnc(=O)[nH]c1.C[C@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@@H]2CCN(C)C2)nc1
• InChI: InChI=1S/C26H27F3N8.C25H23F3N8O.C20H15F3N8O.C19H13F3N8O/c1-16(17-5-7-20(8-6-17)37(4)10-9-36(2)3)34-25-33-13-18(12-30)23(35-25)22-15-32-24-21(22)11-19(14-31-24)26(27,28)29;1-14(15-3-4-21(30-9-15)37-18-5-6-36(2)13-18)34-24-33-10-16(8-29)22(35-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28;1-10(12-6-28-19(32-2)29-7-12)30-18-27-5-11(4-24)16(31-18)15-9-26-17-14(15)3-13(8-25-17)20(21,22)23;1-9(11-5-27-18(31)28-6-11)29-17-26-4-10(3-23)15(30-17)14-8-25-16-13(14)2-12(7-24-16)19(20,21)22/h5-8,11,13-16H,9-10H2,1-4H3,(H,31,32)(H,33,34,35);3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,31,32)(H,33,34,35);3,5-10H,1-2H3,(H,25,26)(H,27,30,31);2,4-9H,1H3,(H,24,25)(H,26,29,30)(H,27,28,31)/t16-;14-,18+;10-;9-/m1011/s1
• InChIKey: NZIPXWLWMPULBD-GEQPAYFYSA-N
• XLogP: 16.69
• TPSA: 473.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1883.81
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 159928608) is 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is COc1ncc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N(C)CCN(C)C)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1cnc(=O)[nH]c1.C[C@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@@H]2CCN(C)C2)nc1.

What is the InChIKey of 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is NZIPXWLWMPULBD-GEQPAYFYSA-N. The full InChI is InChI=1S/C26H27F3N8.C25H23F3N8O.C20H15F3N8O.C19H13F3N8O/c1-16(17-5-7-20(8-6-17)37(4)10-9-36(2)3)34-25-33-13-18(12-30)23(35-25)22-15-32-24-21(22)11-19(14-31-24)26(27,28)29;1-14(15-3-4-21(30-9-15)37-18-5-6-36(2)13-18)34-24-33-10-16(8-29)22(35-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28;1-10(12-6-28-19(32-2)29-7-12)30-18-27-5-11(4-24)16(31-18)15-9-26-17-14(15)3-13(8-25-17)20(21,22)23;1-9(11-5-27-18(31)28-6-11)29-17-26-4-10(3-23)15(30-17)14-8-25-16-13(14)2-12(7-24-16)19(20,21)22/h5-8,11,13-16H,9-10H2,1-4H3,(H,31,32)(H,33,34,35);3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,31,32)(H,33,34,35);3,5-10H,1-2H3,(H,25,26)(H,27,30,31);2,4-9H,1H3,(H,24,25)(H,26,29,30)(H,27,28,31)/t16-;14-,18+;10-;9-/m1011/s1.

What are the key properties of 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 1883.81 g/mol, XLogP of 16.69, 23 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(2-oxo-1H-pyrimidin-5-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159928608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).