2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C99H90F13N31O2 — CID 157204442

About 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 157204442) has the molecular formula C99H90F13N31O2 and a molecular weight of 1993.00 g/mol. Its IUPAC name is 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 157204442
• Molecular Formula: C99H90F13N31O2
• Molecular Weight: 1993.00 g/mol
• Exact Mass: 1991.77
• IUPAC Name: 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(C)N1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cc2)CC1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N(C)C)nc1.COC(=O)Nc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)c(F)c1
• InChI: InChI=1S/C28H29F3N8.C26H24F4N8.C23H18F3N7O2.C22H19F3N8/c1-17(2)38-8-10-39(11-9-38)22-6-4-19(5-7-22)18(3)36-27-35-14-20(13-32)25(37-27)24-16-34-26-23(24)12-21(15-33-26)28(29,30)31;1-15(16-3-4-22(21(27)9-16)38-7-5-37(2)6-8-38)35-25-34-12-17(11-31)23(36-25)20-14-33-24-19(20)10-18(13-32-24)26(28,29)30;1-12(13-3-5-16(6-4-13)32-22(34)35-2)31-21-30-9-14(8-27)19(33-21)18-11-29-20-17(18)7-15(10-28-20)23(24,25)26;1-12(13-4-5-18(27-8-13)33(2)3)31-21-30-9-14(7-26)19(32-21)17-11-29-20-16(17)6-15(10-28-20)22(23,24)25/h4-7,12,14-18H,8-11H2,1-3H3,(H,33,34)(H,35,36,37);3-4,9-10,12-15H,5-8H2,1-2H3,(H,32,33)(H,34,35,36);3-7,9-12H,1-2H3,(H,28,29)(H,32,34)(H,30,31,33);4-6,8-12H,1-3H3,(H,28,29)(H,30,31,32)/t18-;15-;12-;/m111./s1
• InChIKey: ARELLIMWAWRFCC-WTVDBXAFSA-N
• XLogP: 20.39
• TPSA: 428.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1993.00
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

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-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 157204442) is 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(C)N1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cc2)CC1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N(C)C)nc1.COC(=O)Nc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)c(F)c1.

What is the InChIKey of 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is ARELLIMWAWRFCC-WTVDBXAFSA-N. The full InChI is InChI=1S/C28H29F3N8.C26H24F4N8.C23H18F3N7O2.C22H19F3N8/c1-17(2)38-8-10-39(11-9-38)22-6-4-19(5-7-22)18(3)36-27-35-14-20(13-32)25(37-27)24-16-34-26-23(24)12-21(15-33-26)28(29,30)31;1-15(16-3-4-22(21(27)9-16)38-7-5-37(2)6-8-38)35-25-34-12-17(11-31)23(36-25)20-14-33-24-19(20)10-18(13-32-24)26(28,29)30;1-12(13-3-5-16(6-4-13)32-22(34)35-2)31-21-30-9-14(8-27)19(33-21)18-11-29-20-17(18)7-15(10-28-20)23(24,25)26;1-12(13-4-5-18(27-8-13)33(2)3)31-21-30-9-14(7-26)19(32-21)17-11-29-20-16(17)6-15(10-28-20)22(23,24)25/h4-7,12,14-18H,8-11H2,1-3H3,(H,33,34)(H,35,36,37);3-4,9-10,12-15H,5-8H2,1-2H3,(H,32,33)(H,34,35,36);3-7,9-12H,1-2H3,(H,28,29)(H,32,34)(H,30,31,33);4-6,8-12H,1-3H3,(H,28,29)(H,30,31,32)/t18-;15-;12-;/m111./s1.

What are the key properties of 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 1993.00 g/mol, XLogP of 20.39, 21 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(dimethylamino)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;methyl N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157204442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).