6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one

C21H18FN7O — CID 162644124

IUPAC6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one
SMILESCCn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIInChI=1S/C21H18FN7O/c1-2-28-17-18(23)24-20(25-19(17)26-21(28)30)29-16-10-6-4-8-13(16)15(27-29)11-12-7-3-5-9-14(12)22/h3-10H,2,11H2,1H3,(H3,23,24,25,26,30)
InChIKeyIQYBZRYPSDMVKJ-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.79
Rot. Bonds4

About 6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one

6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one (PubChem CID 162644124) has the molecular formula C21H18FN7O and a molecular weight of 403.42 g/mol. Its IUPAC name is 6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one.

Molecular Properties

Compound Name6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one
PubChem CID162644124
Molecular FormulaC21H18FN7O
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Name6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one
SMILESCCn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIInChI=1S/C21H18FN7O/c1-2-28-17-18(23)24-20(25-19(17)26-21(28)30)29-16-10-6-4-8-13(16)15(27-29)11-12-7-3-5-9-14(12)22/h3-10H,2,11H2,1H3,(H3,23,24,25,26,30)
InChIKeyIQYBZRYPSDMVKJ-UHFFFAOYSA-N
XLogP2.79
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one?
The IUPAC name of 6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one (CID 162644124) is 6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one.
What is the SMILES notation for 6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one?
The canonical SMILES for 6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one is CCn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21.
What is the InChIKey of 6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one?
The InChIKey is IQYBZRYPSDMVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O/c1-2-28-17-18(23)24-20(25-19(17)26-21(28)30)29-16-10-6-4-8-13(16)15(27-29)11-12-7-3-5-9-14(12)22/h3-10H,2,11H2,1H3,(H3,23,24,25,26,30).
What are the key properties of 6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one?
6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one has a molecular weight of 403.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one is sourced from PubChem (CID 162644124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).