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

C26H33F2N9O2 — CID 138487984

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

4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487984) has the molecular formula C26H33F2N9O2 and a molecular weight of 541.61 g/mol. Its IUPAC name is 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-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-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 138487984
• Molecular Formula: C26H33F2N9O2
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.27
• IUPAC Name: 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-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)NCCNc1ccc(-c2nnc(C(F)F)o2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1
• InChI: InChI=1S/C26H33F2N9O2/c1-14(2)29-9-10-30-16-5-6-17(23-35-36-24(39-23)20(27)28)33-19(16)15-7-11-37(12-8-15)22-18-21(31-13-32-22)34-25(38)26(18,3)4/h5-6,13-15,20,29-30H,7-12H2,1-4H3,(H,31,32,34,38)
• InChIKey: NBCDCMYRULBOTN-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-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-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487984) is 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-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-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-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-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-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)NCCNc1ccc(-c2nnc(C(F)F)o2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1.

What is the InChIKey of 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-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 NBCDCMYRULBOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N9O2/c1-14(2)29-9-10-30-16-5-6-17(23-35-36-24(39-23)20(27)28)33-19(16)15-7-11-37(12-8-15)22-18-21(31-13-32-22)34-25(38)26(18,3)4/h5-6,13-15,20,29-30H,7-12H2,1-4H3,(H,31,32,34,38).

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

4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-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 541.61 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-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 138487984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).