1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione

C23H21FN4O3 — CID 46047684

IUPAC1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(CC3CC3)c(=O)c3c2ncn3Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H21FN4O3/c1-31-19-4-2-3-18(11-19)28-21-20(22(29)27(23(28)30)13-16-5-6-16)26(14-25-21)12-15-7-9-17(24)10-8-15/h2-4,7-11,14,16H,5-6,12-13H2,1H3
InChIKeyNJVKJDHVHIQBJE-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.95
Rot. Bonds6

About 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione

1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione (PubChem CID 46047684) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione
PubChem CID46047684
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(CC3CC3)c(=O)c3c2ncn3Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H21FN4O3/c1-31-19-4-2-3-18(11-19)28-21-20(22(29)27(23(28)30)13-16-5-6-16)26(14-25-21)12-15-7-9-17(24)10-8-15/h2-4,7-11,14,16H,5-6,12-13H2,1H3
InChIKeyNJVKJDHVHIQBJE-UHFFFAOYSA-N
XLogP2.95
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
(5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 165416317
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336827
8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336847
3-(Cyclopropylmethyl)-8-methoxy-1-[(3-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 137635053
1-Benzyl-3-(cyclopropylmethyl)-8-methoxypurino[7,8-a]pyridine-2,4-dione
CID 137639736
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 3117115
8-(3-Dimethylamino-phenoxy)-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione
CID 5300278
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione (CID 46047684) is 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione is COc1cccc(-n2c(=O)n(CC3CC3)c(=O)c3c2ncn3Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
The InChIKey is NJVKJDHVHIQBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-31-19-4-2-3-18(11-19)28-21-20(22(29)27(23(28)30)13-16-5-6-16)26(14-25-21)12-15-7-9-17(24)10-8-15/h2-4,7-11,14,16H,5-6,12-13H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione has a molecular weight of 420.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 46047684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).