2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone

C25H21FN8O2 — CID 170724659

IUPAC2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone
SMILESO=C(Cn1cnc2c(-n3ccc(-c4cccc(F)c4)n3)nc(N3CCOCC3)nc21)c1ccccn1
InChIInChI=1S/C25H21FN8O2/c26-18-5-3-4-17(14-18)19-7-9-34(31-19)24-22-23(29-25(30-24)32-10-12-36-13-11-32)33(16-28-22)15-21(35)20-6-1-2-8-27-20/h1-9,14,16H,10-13,15H2
InChIKeyHNIRVZNFGKRUGL-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.93
Rot. Bonds6

About 2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone

2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone (PubChem CID 170724659) has the molecular formula C25H21FN8O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone
PubChem CID170724659
Molecular FormulaC25H21FN8O2
Molecular Weight484.50 g/mol
Exact Mass484.18
IUPAC Name2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone
SMILESO=C(Cn1cnc2c(-n3ccc(-c4cccc(F)c4)n3)nc(N3CCOCC3)nc21)c1ccccn1
InChIInChI=1S/C25H21FN8O2/c26-18-5-3-4-17(14-18)19-7-9-34(31-19)24-22-23(29-25(30-24)32-10-12-36-13-11-32)33(16-28-22)15-21(35)20-6-1-2-8-27-20/h1-9,14,16H,10-13,15H2
InChIKeyHNIRVZNFGKRUGL-UHFFFAOYSA-N
XLogP2.93
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone?
The IUPAC name of 2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone (CID 170724659) is 2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone.
What is the SMILES notation for 2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone?
The canonical SMILES for 2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone is O=C(Cn1cnc2c(-n3ccc(-c4cccc(F)c4)n3)nc(N3CCOCC3)nc21)c1ccccn1.
What is the InChIKey of 2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone?
The InChIKey is HNIRVZNFGKRUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O2/c26-18-5-3-4-17(14-18)19-7-9-34(31-19)24-22-23(29-25(30-24)32-10-12-36-13-11-32)33(16-28-22)15-21(35)20-6-1-2-8-27-20/h1-9,14,16H,10-13,15H2.
What are the key properties of 2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone?
2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone has a molecular weight of 484.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(3-fluorophenyl)pyrazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-1-pyridin-2-ylethanone is sourced from PubChem (CID 170724659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).