6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one

C20H15ClFN7O — CID 162669700

IUPAC6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C20H15ClFN7O/c1-28-16-17(23)24-19(25-18(16)26-20(28)30)29-15-7-6-11(21)9-12(15)14(27-29)8-10-4-2-3-5-13(10)22/h2-7,9H,8H2,1H3,(H3,23,24,25,26,30)
InChIKeySZDUJCOQDCABMF-UHFFFAOYSA-N
MW423.84 g/mol
LogP2.96
Rot. Bonds3

About 6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one

6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one (PubChem CID 162669700) has the molecular formula C20H15ClFN7O and a molecular weight of 423.84 g/mol. Its IUPAC name is 6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one
PubChem CID162669700
Molecular FormulaC20H15ClFN7O
Molecular Weight423.84 g/mol
Exact Mass423.10
IUPAC Name6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C20H15ClFN7O/c1-28-16-17(23)24-19(25-18(16)26-20(28)30)29-15-7-6-11(21)9-12(15)14(27-29)8-10-4-2-3-5-13(10)22/h2-7,9H,8H2,1H3,(H3,23,24,25,26,30)
InChIKeySZDUJCOQDCABMF-UHFFFAOYSA-N
XLogP2.96
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one?
The IUPAC name of 6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one (CID 162669700) is 6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one.
What is the SMILES notation for 6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one?
The canonical SMILES for 6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one is Cn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4cc(Cl)ccc43)nc(N)c21.
What is the InChIKey of 6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one?
The InChIKey is SZDUJCOQDCABMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN7O/c1-28-16-17(23)24-19(25-18(16)26-20(28)30)29-15-7-6-11(21)9-12(15)14(27-29)8-10-4-2-3-5-13(10)22/h2-7,9H,8H2,1H3,(H3,23,24,25,26,30).
What are the key properties of 6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one?
6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one has a molecular weight of 423.84 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one is sourced from PubChem (CID 162669700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).