7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one

C21H19F2N5O2 — CID 44565078

IUPAC7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one
SMILESCCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C21H19F2N5O2/c1-3-24-20-25-11-18-19(26-20)28(13-6-4-7-14(10-13)30-2)21(29)27(18)12-15-16(22)8-5-9-17(15)23/h4-11H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyGBWIHBQNJASNMP-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.35
Rot. Bonds6

About 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one

7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one (PubChem CID 44565078) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one
PubChem CID44565078
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one
SMILESCCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C21H19F2N5O2/c1-3-24-20-25-11-18-19(26-20)28(13-6-4-7-14(10-13)30-2)21(29)27(18)12-15-16(22)8-5-9-17(15)23/h4-11H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyGBWIHBQNJASNMP-UHFFFAOYSA-N
XLogP3.35
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one with MolForge

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Related Compounds

Ifidancitinib
CID 46851625
(S)-3-(2-methyl-4-(5-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperazine-1-carboxamido)phenyl dimethylcarbamate
CID 44543080
2-[(4-Methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
CID 145714280
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2g
CID 5329420
2,4-Disubstituted Pyrimidine 2h
CID 5329421
7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646630
Imidazo[1,2-c]pyrimidine-8-carboxamide, 10d
CID 25138154
(5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 165416317
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 11476663
12-Benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11761265
N-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568544

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one?
The IUPAC name of 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one (CID 44565078) is 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one?
The canonical SMILES for 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one is CCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F.
What is the InChIKey of 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one?
The InChIKey is GBWIHBQNJASNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-3-24-20-25-11-18-19(26-20)28(13-6-4-7-14(10-13)30-2)21(29)27(18)12-15-16(22)8-5-9-17(15)23/h4-11H,3,12H2,1-2H3,(H,24,25,26).
What are the key properties of 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one?
7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one has a molecular weight of 411.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluorophenyl)methyl]-2-(ethylamino)-9-(3-methoxyphenyl)purin-8-one is sourced from PubChem (CID 44565078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).