7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione

C19H22FN5O3 — CID 1077752

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC[C@H]3CCCO3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C19H22FN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-5-7-13(20)8-6-12)18(22-16)21-10-14-4-3-9-28-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyVWFBEGVPUAKDJS-CQSZACIVSA-N
MW387.42 g/mol
LogP1.21
Rot. Bonds5

About 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione (PubChem CID 1077752) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione
PubChem CID1077752
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC[C@H]3CCCO3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C19H22FN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-5-7-13(20)8-6-12)18(22-16)21-10-14-4-3-9-28-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyVWFBEGVPUAKDJS-CQSZACIVSA-N
XLogP1.21
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(oxolan-2-ylmethylamino)purine-2,6-dione
CID 4889302
1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione
CID 41065506
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 1107290
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
CID 3755457
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814386
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclopropanecarboxamide
CID 43814353
8-(2,2-dimethoxyethylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4874777
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methylbutanamide
CID 44753512
7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
CID 2962702
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732
8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
8-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 6505488

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione (CID 1077752) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione is Cn1c(=O)c2c(nc(NC[C@H]3CCCO3)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione?
The InChIKey is VWFBEGVPUAKDJS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-5-7-13(20)8-6-12)18(22-16)21-10-14-4-3-9-28-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione has a molecular weight of 387.42 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione is sourced from PubChem (CID 1077752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).