3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione

C33H27FN8O3 — CID 177316445

About 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione

3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 177316445) has the molecular formula C33H27FN8O3 and a molecular weight of 602.63 g/mol. Its IUPAC name is 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione
• PubChem CID: 177316445
• Molecular Formula: C33H27FN8O3
• Molecular Weight: 602.63 g/mol
• Exact Mass: 602.22
• IUPAC Name: 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione
• SMILES: COc1c(N2CC3(CN(Cc4ccc(-c5c(-c6cccnc6N)nn6ccc(-c7ccc(F)cn7)nc56)cc4)C3)C2)c(=O)c1=O
• InChI: InChI=1S/C33H27FN8O3/c1-45-30-27(28(43)29(30)44)41-17-33(18-41)15-40(16-33)14-19-4-6-20(7-5-19)25-26(22-3-2-11-36-31(22)35)39-42-12-10-24(38-32(25)42)23-9-8-21(34)13-37-23/h2-13H,14-18H2,1H3,(H2,35,36)
• InChIKey: IEOZIUJAENSUQL-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 131.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione (CID 177316445) is 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(N2CC3(CN(Cc4ccc(-c5c(-c6cccnc6N)nn6ccc(-c7ccc(F)cn7)nc56)cc4)C3)C2)c(=O)c1=O.

What is the InChIKey of 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione?

The InChIKey is IEOZIUJAENSUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN8O3/c1-45-30-27(28(43)29(30)44)41-17-33(18-41)15-40(16-33)14-19-4-6-20(7-5-19)25-26(22-3-2-11-36-31(22)35)39-42-12-10-24(38-32(25)42)23-9-8-21(34)13-37-23/h2-13H,14-18H2,1H3,(H2,35,36).

What are the key properties of 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione?

3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 602.63 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 177316445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).