2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione

C22H24FN5O3 — CID 40603180

IUPAC2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C22H24FN5O3/c1-13-14(2)28-18-19(24-21(28)26(13)12-16-8-6-10-31-16)25(3)22(30)27(20(18)29)11-15-7-4-5-9-17(15)23/h4-5,7,9,16H,6,8,10-12H2,1-3H3/t16-/m0/s1
InChIKeyFNNLUBMIBKPJNC-INIZCTEOSA-N
MW425.46 g/mol
LogP2.13
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione

2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 40603180) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID40603180
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C22H24FN5O3/c1-13-14(2)28-18-19(24-21(28)26(13)12-16-8-6-10-31-16)25(3)22(30)27(20(18)29)11-15-7-4-5-9-17(15)23/h4-5,7,9,16H,6,8,10-12H2,1-3H3/t16-/m0/s1
InChIKeyFNNLUBMIBKPJNC-INIZCTEOSA-N
XLogP2.13
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 3163069
4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 3163065
4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 7520689
2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892259
6-ethyl-4,7,8-trimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 3163148
4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 41006088
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 40962957
2-[(2,5-dimethylphenyl)methyl]-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16615235
4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 6492676
6-[2-(dimethylamino)ethyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16804999
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione (CID 40603180) is 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is FNNLUBMIBKPJNC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-13-14(2)28-18-19(24-21(28)26(13)12-16-8-6-10-31-16)25(3)22(30)27(20(18)29)11-15-7-4-5-9-17(15)23/h4-5,7,9,16H,6,8,10-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 425.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 40603180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).