4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C57H69F5N14O2 — CID 160863597

About 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160863597) has the molecular formula C57H69F5N14O2 and a molecular weight of 1077.26 g/mol. Its IUPAC name is 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 160863597
• Molecular Formula: C57H69F5N14O2
• Molecular Weight: 1077.26 g/mol
• Exact Mass: 1076.56
• IUPAC Name: 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)(C)NCCCc1cc(-c2cncc(F)c2)nc(C2CCN(c3ncnc4c3C(C)(C)C(=O)N4)CC2)c1.CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1
• InChI: InChI=1S/C30H38FN7O.C27H31F4N7O/c1-29(2,3)35-10-6-7-19-13-23(36-24(14-19)21-15-22(31)17-32-16-21)20-8-11-38(12-9-20)27-25-26(33-18-34-27)37-28(39)30(25,4)5;1-26(2)21-22(35-25(26)39)32-15-33-24(21)37-9-7-16(8-10-37)23-34-20(14-38(23)12-11-36(3)4)17-5-6-19(28)18(13-17)27(29,30)31/h13-18,20,35H,6-12H2,1-5H3,(H,33,34,37,39);5-6,13-16H,7-12H2,1-4H3,(H,32,33,35,39)
• InChIKey: SKUSYKCCALMANR-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 175.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.26
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160863597) is 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)(C)NCCCc1cc(-c2cncc(F)c2)nc(C2CCN(c3ncnc4c3C(C)(C)C(=O)N4)CC2)c1.CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1.

What is the InChIKey of 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is SKUSYKCCALMANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O.C27H31F4N7O/c1-29(2,3)35-10-6-7-19-13-23(36-24(14-19)21-15-22(31)17-32-16-21)20-8-11-38(12-9-20)27-25-26(33-18-34-27)37-28(39)30(25,4)5;1-26(2)21-22(35-25(26)39)32-15-33-24(21)37-9-7-16(8-10-37)23-34-20(14-38(23)12-11-36(3)4)17-5-6-19(28)18(13-17)27(29,30)31/h13-18,20,35H,6-12H2,1-5H3,(H,33,34,37,39);5-6,13-16H,7-12H2,1-4H3,(H,32,33,35,39).

What are the key properties of 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1077.26 g/mol, XLogP of 9.68, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-(tert-butylamino)propyl]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160863597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).