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

C27H35F2N9O2 — CID 138487982

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

4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487982) has the molecular formula C27H35F2N9O2 and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 138487982
• Molecular Formula: C27H35F2N9O2
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.29
• IUPAC Name: 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)(C)NCCNc1ccc(-c2noc(C(F)F)n2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1
• InChI: InChI=1S/C27H35F2N9O2/c1-26(2,3)33-11-10-30-16-6-7-17(21-35-24(20(28)29)40-37-21)34-19(16)15-8-12-38(13-9-15)23-18-22(31-14-32-23)36-25(39)27(18,4)5/h6-7,14-15,20,30,33H,8-13H2,1-5H3,(H,31,32,36,39)
• InChIKey: ZMXMTLXHUISIRF-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	4.27
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-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487982) is 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)(C)NCCNc1ccc(-c2noc(C(F)F)n2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1.

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

The InChIKey is ZMXMTLXHUISIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N9O2/c1-26(2,3)33-11-10-30-16-6-7-17(21-35-24(20(28)29)40-37-21)34-19(16)15-8-12-38(13-9-15)23-18-22(31-14-32-23)36-25(39)27(18,4)5/h6-7,14-15,20,30,33H,8-13H2,1-5H3,(H,31,32,36,39).

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

4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 555.63 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).