2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C100H100F12N32O — CID 158264736

About 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 158264736) has the molecular formula C100H100F12N32O and a molecular weight of 1994.10 g/mol. Its IUPAC name is 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 158264736
• Molecular Formula: C100H100F12N32O
• Molecular Weight: 1994.10 g/mol
• Exact Mass: 1992.86
• IUPAC Name: 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(C)[C@H](CN1CCOCC1)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCCN(C)CC2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)cc1.C[C@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)nc1
• InChI: InChI=1S/C27H27F3N8.C26H25F3N8.C25H24F3N9.C22H24F3N7O/c1-17(18-4-6-21(7-5-18)38-9-3-8-37(2)10-11-38)35-26-34-14-19(13-31)24(36-26)23-16-33-25-22(23)12-20(15-32-25)27(28,29)30;1-16(17-3-5-20(6-4-17)37-9-7-36(2)8-10-37)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;1-15(16-3-4-21(30-11-16)37-7-5-36(2)6-8-37)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28;1-13(2)18(12-32-3-5-33-6-4-32)30-21-29-9-14(8-26)19(31-21)17-11-28-20-16(17)7-15(10-27-20)22(23,24)25/h4-7,12,14-17H,3,8-11H2,1-2H3,(H,32,33)(H,34,35,36);3-6,11,13-16H,7-10H2,1-2H3,(H,31,32)(H,33,34,35);3-4,9,11-15H,5-8H2,1-2H3,(H,31,32)(H,33,34,35);7,9-11,13,18H,3-6,12H2,1-2H3,(H,27,28)(H,29,30,31)/t;16-;15-;18-/m.100/s1
• InChIKey: GIHKFSSHVGSOIZ-HQVJQCLTSA-N
• XLogP: 17.97
• TPSA: 405.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1994.10
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 158264736) is 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(C)[C@H](CN1CCOCC1)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCCN(C)CC2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)cc1.C[C@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)nc1.

What is the InChIKey of 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is GIHKFSSHVGSOIZ-HQVJQCLTSA-N. The full InChI is InChI=1S/C27H27F3N8.C26H25F3N8.C25H24F3N9.C22H24F3N7O/c1-17(18-4-6-21(7-5-18)38-9-3-8-37(2)10-11-38)35-26-34-14-19(13-31)24(36-26)23-16-33-25-22(23)12-20(15-32-25)27(28,29)30;1-16(17-3-5-20(6-4-17)37-9-7-36(2)8-10-37)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;1-15(16-3-4-21(30-11-16)37-7-5-36(2)6-8-37)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28;1-13(2)18(12-32-3-5-33-6-4-32)30-21-29-9-14(8-26)19(31-21)17-11-28-20-16(17)7-15(10-27-20)22(23,24)25/h4-7,12,14-17H,3,8-11H2,1-2H3,(H,32,33)(H,34,35,36);3-6,11,13-16H,7-10H2,1-2H3,(H,31,32)(H,33,34,35);3-4,9,11-15H,5-8H2,1-2H3,(H,31,32)(H,33,34,35);7,9-11,13,18H,3-6,12H2,1-2H3,(H,27,28)(H,29,30,31)/t;16-;15-;18-/m.100/s1.

What are the key properties of 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 1994.10 g/mol, XLogP of 17.97, 21 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-3-methyl-1-morpholin-4-ylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158264736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).