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

C26H30F3N9O2 — CID 138487990

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

5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487990) has the molecular formula C26H30F3N9O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is 5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 138487990
• Molecular Formula: C26H30F3N9O2
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.25
• IUPAC Name: 5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nnc(C(F)(F)F)o5)ccc4NCC4CCCN4)CC3)c21
• InChI: InChI=1S/C26H30F3N9O2/c1-25(2)18-20(35-23(25)39)32-13-33-21(18)38-10-7-14(8-11-38)19-16(31-12-15-4-3-9-30-15)5-6-17(34-19)22-36-37-24(40-22)26(27,28)29/h5-6,13-15,30-31H,3-4,7-12H2,1-2H3,(H,32,33,35,39)
• InChIKey: ZZMROTDWVPXWJA-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487990) is 5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nnc(C(F)(F)F)o5)ccc4NCC4CCCN4)CC3)c21.

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

The InChIKey is ZZMROTDWVPXWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9O2/c1-25(2)18-20(35-23(25)39)32-13-33-21(18)38-10-7-14(8-11-38)19-16(31-12-15-4-3-9-30-15)5-6-17(34-19)22-36-37-24(40-22)26(27,28)29/h5-6,13-15,30-31H,3-4,7-12H2,1-2H3,(H,32,33,35,39).

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

5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 557.58 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).