1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one

C20H20F2N6O2 — CID 87282958

IUPAC1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one
SMILESCCc1nc2nc(-c3cnn(Cc4cccc(OC)c4)c3)[nH]c2c(=O)n1CC(F)F
InChIInChI=1S/C20H20F2N6O2/c1-3-16-24-19-17(20(29)28(16)11-15(21)22)25-18(26-19)13-8-23-27(10-13)9-12-5-4-6-14(7-12)30-2/h4-8,10,15H,3,9,11H2,1-2H3,(H,25,26)
InChIKeyYXTJKHVZVVFBHX-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.87
Rot. Bonds7

About 1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one

1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one (PubChem CID 87282958) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one
PubChem CID87282958
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one
SMILESCCc1nc2nc(-c3cnn(Cc4cccc(OC)c4)c3)[nH]c2c(=O)n1CC(F)F
InChIInChI=1S/C20H20F2N6O2/c1-3-16-24-19-17(20(29)28(16)11-15(21)22)25-18(26-19)13-8-23-27(10-13)9-12-5-4-6-14(7-12)30-2/h4-8,10,15H,3,9,11H2,1-2H3,(H,25,26)
InChIKeyYXTJKHVZVVFBHX-UHFFFAOYSA-N
XLogP2.87
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one?
The IUPAC name of 1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one (CID 87282958) is 1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one is CCc1nc2nc(-c3cnn(Cc4cccc(OC)c4)c3)[nH]c2c(=O)n1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one?
The InChIKey is YXTJKHVZVVFBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c1-3-16-24-19-17(20(29)28(16)11-15(21)22)25-18(26-19)13-8-23-27(10-13)9-12-5-4-6-14(7-12)30-2/h4-8,10,15H,3,9,11H2,1-2H3,(H,25,26).
What are the key properties of 1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one?
1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one has a molecular weight of 414.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-2-ethyl-8-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-7H-purin-6-one is sourced from PubChem (CID 87282958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).