4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C28H34F2N8O — CID 138487972

About 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487972) has the molecular formula C28H34F2N8O and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 138487972
• Molecular Formula: C28H34F2N8O
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.28
• IUPAC Name: 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)NCCNc1cc(F)c(-c2cncc(F)c2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1
• InChI: InChI=1S/C28H34F2N8O/c1-16(2)32-7-8-33-21-12-20(30)23(18-11-19(29)14-31-13-18)36-24(21)17-5-9-38(10-6-17)26-22-25(34-15-35-26)37-27(39)28(22,3)4/h11-17,32-33H,5-10H2,1-4H3,(H,34,35,37,39)
• InChIKey: QQNVOXBXTWGNGF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487972) is 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)NCCNc1cc(F)c(-c2cncc(F)c2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1.

What is the InChIKey of 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is QQNVOXBXTWGNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O/c1-16(2)32-7-8-33-21-12-20(30)23(18-11-19(29)14-31-13-18)36-24(21)17-5-9-38(10-6-17)26-22-25(34-15-35-26)37-27(39)28(22,3)4/h11-17,32-33H,5-10H2,1-4H3,(H,34,35,37,39).

What are the key properties of 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 536.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).