N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C82H96F3N17O3 — CID 16750233

About N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 16750233) has the molecular formula C82H96F3N17O3 and a molecular weight of 1424.78 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 16750233
• Molecular Formula: C82H96F3N17O3
• Molecular Weight: 1424.78 g/mol
• Exact Mass: 1423.78
• IUPAC Name: N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• SMILES: CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1.CNC(C)C(=O)NC(C(=O)N1CCC2CCN(CCc3ccccc3)CC21)C1CCCCC1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C28H22F3N7O.C27H32N6.C27H42N4O2/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22;1-20(28-2)26(32)29-25(23-11-7-4-8-12-23)27(33)31-18-15-22-14-17-30(19-24(22)31)16-13-21-9-5-3-6-10-21/h3-16H,1-2H3,(H,35,39)(H,33,36,37);4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31);3,5-6,9-10,20,22-25,28H,4,7-8,11-19H2,1-2H3,(H,29,32)/t;20-;/m.1./s1
• InChIKey: HUOOQQZONVEZBV-XGIZZTTPSA-N
• XLogP: 14.12
• TPSA: 222.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1424.78
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 16750233) is N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1.CNC(C)C(=O)NC(C(=O)N1CCC2CCN(CCc3ccccc3)CC21)C1CCCCC1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The InChIKey is HUOOQQZONVEZBV-XGIZZTTPSA-N. The full InChI is InChI=1S/C28H22F3N7O.C27H32N6.C27H42N4O2/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22;1-20(28-2)26(32)29-25(23-11-7-4-8-12-23)27(33)31-18-15-22-14-17-30(19-24(22)31)16-13-21-9-5-3-6-10-21/h3-16H,1-2H3,(H,35,39)(H,33,36,37);4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31);3,5-6,9-10,20,22-25,28H,4,7-8,11-19H2,1-2H3,(H,29,32)/t;20-;/m.1./s1.

What are the key properties of N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 1424.78 g/mol, XLogP of 14.12, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-oxo-2-[6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]ethyl]-2-(methylamino)propanamide;6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 16750233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).