7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one

C15H13FN6O — CID 175692984

IUPAC7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one
SMILESCC(C)n1c(=O)n(-c2ccc(F)c3[nH]ncc23)c2cncnc21
InChIInChI=1S/C15H13FN6O/c1-8(2)21-14-12(6-17-7-18-14)22(15(21)23)11-4-3-10(16)13-9(11)5-19-20-13/h3-8H,1-2H3,(H,19,20)
InChIKeyNUTLPBMPWLNFJT-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.18
Rot. Bonds2

About 7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one

7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one (PubChem CID 175692984) has the molecular formula C15H13FN6O and a molecular weight of 312.31 g/mol. Its IUPAC name is 7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one.

Molecular Properties

Compound Name7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one
PubChem CID175692984
Molecular FormulaC15H13FN6O
Molecular Weight312.31 g/mol
Exact Mass312.11
IUPAC Name7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one
SMILESCC(C)n1c(=O)n(-c2ccc(F)c3[nH]ncc23)c2cncnc21
InChIInChI=1S/C15H13FN6O/c1-8(2)21-14-12(6-17-7-18-14)22(15(21)23)11-4-3-10(16)13-9(11)5-19-20-13/h3-8H,1-2H3,(H,19,20)
InChIKeyNUTLPBMPWLNFJT-UHFFFAOYSA-N
XLogP2.18
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one?
The IUPAC name of 7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one (CID 175692984) is 7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one.
What is the SMILES notation for 7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one?
The canonical SMILES for 7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one is CC(C)n1c(=O)n(-c2ccc(F)c3[nH]ncc23)c2cncnc21.
What is the InChIKey of 7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one?
The InChIKey is NUTLPBMPWLNFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O/c1-8(2)21-14-12(6-17-7-18-14)22(15(21)23)11-4-3-10(16)13-9(11)5-19-20-13/h3-8H,1-2H3,(H,19,20).
What are the key properties of 7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one?
7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one has a molecular weight of 312.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-fluoro-1H-indazol-4-yl)-9-propan-2-ylpurin-8-one is sourced from PubChem (CID 175692984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).