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

C26H32F3N9O2 — CID 138487976

IUPAC5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)NCCNc1ccc(-c2noc(C(F)(F)F)n2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1
InChIInChI=1S/C26H32F3N9O2/c1-14(2)30-9-10-31-16-5-6-17(20-36-24(40-37-20)26(27,28)29)34-19(16)15-7-11-38(12-8-15)22-18-21(32-13-33-22)35-23(39)25(18,3)4/h5-6,13-15,30-31H,7-12H2,1-4H3,(H,32,33,35,39)
InChIKeyBWGRHTJKFKCSGW-UHFFFAOYSA-N
MW559.60 g/mol
LogP3.96
Rot. Bonds8

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

5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487976) has the molecular formula C26H32F3N9O2 and a molecular weight of 559.60 g/mol. Its IUPAC name is 5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID138487976
Molecular FormulaC26H32F3N9O2
Molecular Weight559.60 g/mol
Exact Mass559.26
IUPAC Name5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)NCCNc1ccc(-c2noc(C(F)(F)F)n2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1
InChIInChI=1S/C26H32F3N9O2/c1-14(2)30-9-10-31-16-5-6-17(20-36-24(40-37-20)26(27,28)29)34-19(16)15-7-11-38(12-8-15)22-18-21(32-13-33-22)35-23(39)25(18,3)4/h5-6,13-15,30-31H,7-12H2,1-4H3,(H,32,33,35,39)
InChIKeyBWGRHTJKFKCSGW-UHFFFAOYSA-N
XLogP3.96
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487976) is 5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)NCCNc1ccc(-c2noc(C(F)(F)F)n2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1.
What is the InChIKey of 5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BWGRHTJKFKCSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N9O2/c1-14(2)30-9-10-31-16-5-6-17(20-36-24(40-37-20)26(27,28)29)34-19(16)15-7-11-38(12-8-15)22-18-21(32-13-33-22)35-23(39)25(18,3)4/h5-6,13-15,30-31H,7-12H2,1-4H3,(H,32,33,35,39).
What are the key properties of 5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 559.60 g/mol, XLogP of 3.96, 8 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-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).