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

C27H34F3N9O2 — CID 138487936

About 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-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-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487936) has the molecular formula C27H34F3N9O2 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-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-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 138487936
• Molecular Formula: C27H34F3N9O2
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.28
• IUPAC Name: 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)(C)NCCNc1ccc(-c2nc(C(F)(F)F)no2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1
• InChI: InChI=1S/C27H34F3N9O2/c1-25(2,3)34-11-10-31-16-6-7-17(22-37-23(38-41-22)27(28,29)30)35-19(16)15-8-12-39(13-9-15)21-18-20(32-14-33-21)36-24(40)26(18,4)5/h6-7,14-15,31,34H,8-13H2,1-5H3,(H,32,33,36,40)
• InChIKey: MXSRCGHETGMNGI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	4.35
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-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-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-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487936) is 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-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-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-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-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)(C)NCCNc1ccc(-c2nc(C(F)(F)F)no2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1.

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

The InChIKey is MXSRCGHETGMNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N9O2/c1-25(2,3)34-11-10-31-16-6-7-17(22-37-23(38-41-22)27(28,29)30)35-19(16)15-8-12-39(13-9-15)21-18-20(32-14-33-21)36-24(40)26(18,4)5/h6-7,14-15,31,34H,8-13H2,1-5H3,(H,32,33,36,40).

What are the key properties of 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-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-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 573.62 g/mol, XLogP of 4.35, 7 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-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).