IMFQZFWBEWSPOP-UHFFFAOYSA-N

C₃₃H₃₈F₂N₈O₂ — CID 153312496

About IMFQZFWBEWSPOP-UHFFFAOYSA-N

IMFQZFWBEWSPOP-UHFFFAOYSA-N (PubChem CID 153312496) has the molecular formula C₃₃H₃₈F₂N₈O₂ and a molecular weight of 616.72 g/mol. Its IUPAC name is 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: IMFQZFWBEWSPOP-UHFFFAOYSA-N
• PubChem CID: 153312496
• Molecular Formula: C₃₃H₃₈F₂N₈O₂
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.31
• IUPAC Name: 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(O)CC(F)(F)C2)n1
• InChI: InChI=1S/C33H38F2N8O2/c1-3-15-42-29(44)25-20-36-30(39-28(25)43(42)27-6-4-5-26(38-27)32(45)21-33(34,35)22-32)37-23-7-9-24(10-8-23)41-18-13-31(14-19-41)11-16-40(2)17-12-31/h3-10,20,45H,1,11-19,21-22H2,2H3,(H,36,37,39)
• InChIKey: IMFQZFWBEWSPOP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of IMFQZFWBEWSPOP-UHFFFAOYSA-N?

The IUPAC name of IMFQZFWBEWSPOP-UHFFFAOYSA-N (CID 153312496) is 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for IMFQZFWBEWSPOP-UHFFFAOYSA-N?

The canonical SMILES for IMFQZFWBEWSPOP-UHFFFAOYSA-N is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(O)CC(F)(F)C2)n1.

What is the InChIKey of IMFQZFWBEWSPOP-UHFFFAOYSA-N?

The InChIKey is IMFQZFWBEWSPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N8O2/c1-3-15-42-29(44)25-20-36-30(39-28(25)43(42)27-6-4-5-26(38-27)32(45)21-33(34,35)22-32)37-23-7-9-24(10-8-23)41-18-13-31(14-19-41)11-16-40(2)17-12-31/h3-10,20,45H,1,11-19,21-22H2,2H3,(H,36,37,39).

What are the key properties of IMFQZFWBEWSPOP-UHFFFAOYSA-N?

IMFQZFWBEWSPOP-UHFFFAOYSA-N has a molecular weight of 616.72 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for IMFQZFWBEWSPOP-UHFFFAOYSA-N is sourced from PubChem (CID 153312496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153312496 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.