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

C22H21F2N5O2 — CID 44565079

IUPAC7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC(C)C)nc32)c1
InChIInChI=1S/C22H21F2N5O2/c1-13(2)26-21-25-11-19-20(27-21)29(14-6-4-7-15(10-14)31-3)22(30)28(19)12-16-17(23)8-5-9-18(16)24/h4-11,13H,12H2,1-3H3,(H,25,26,27)
InChIKeyNKRRZFOQPKVEPI-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.74
Rot. Bonds6

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

7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one (PubChem CID 44565079) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one
PubChem CID44565079
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC(C)C)nc32)c1
InChIInChI=1S/C22H21F2N5O2/c1-13(2)26-21-25-11-19-20(27-21)29(14-6-4-7-15(10-14)31-3)22(30)28(19)12-16-17(23)8-5-9-18(16)24/h4-11,13H,12H2,1-3H3,(H,25,26,27)
InChIKeyNKRRZFOQPKVEPI-UHFFFAOYSA-N
XLogP3.74
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Ifidancitinib
CID 46851625
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
(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
4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214787
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one?
The IUPAC name of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one (CID 44565079) is 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one?
The canonical SMILES for 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC(C)C)nc32)c1.
What is the InChIKey of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one?
The InChIKey is NKRRZFOQPKVEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-13(2)26-21-25-11-19-20(27-21)29(14-6-4-7-15(10-14)31-3)22(30)28(19)12-16-17(23)8-5-9-18(16)24/h4-11,13H,12H2,1-3H3,(H,25,26,27).
What are the key properties of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one?
7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one has a molecular weight of 425.44 g/mol, XLogP of 3.74, 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]-9-(3-methoxyphenyl)-2-(propan-2-ylamino)purin-8-one is sourced from PubChem (CID 44565079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).