9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C26H28FN5O4 — CID 4897403

IUPAC9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)cc1OC
InChIInChI=1S/C26H28FN5O4/c1-29-23-22(24(33)32(26(29)34)16-18-5-8-19(27)9-6-18)31-13-4-12-30(25(31)28-23)14-11-17-7-10-20(35-2)21(15-17)36-3/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyFXXHNRYUKAQSRS-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.55
Rot. Bonds7

About 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4897403) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID4897403
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)cc1OC
InChIInChI=1S/C26H28FN5O4/c1-29-23-22(24(33)32(26(29)34)16-18-5-8-19(27)9-6-18)31-13-4-12-30(25(31)28-23)14-11-17-7-10-20(35-2)21(15-17)36-3/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyFXXHNRYUKAQSRS-UHFFFAOYSA-N
XLogP2.55
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4897403) is 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)cc1OC.
What is the InChIKey of 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is FXXHNRYUKAQSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-29-23-22(24(33)32(26(29)34)16-18-5-8-19(27)9-6-18)31-13-4-12-30(25(31)28-23)14-11-17-7-10-20(35-2)21(15-17)36-3/h5-10,15H,4,11-14,16H2,1-3H3.
What are the key properties of 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 493.54 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4897403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).