1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C23H21ClF3N5O4 — CID 90402660

IUPAC1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N5O4/c1-30-19-18(20(33)31(22(30)34)11-3-10-28)32(13-14-6-8-15(24)9-7-14)21(29-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12H,3,10-11,13,28H2,1H3
InChIKeyXVJIYOOCBSIFCJ-UHFFFAOYSA-N
MW523.90 g/mol
LogP3.64
Rot. Bonds8

About 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402660) has the molecular formula C23H21ClF3N5O4 and a molecular weight of 523.90 g/mol. Its IUPAC name is 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402660
Molecular FormulaC23H21ClF3N5O4
Molecular Weight523.90 g/mol
Exact Mass523.12
IUPAC Name1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N5O4/c1-30-19-18(20(33)31(22(30)34)11-3-10-28)32(13-14-6-8-15(24)9-7-14)21(29-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12H,3,10-11,13,28H2,1H3
InChIKeyXVJIYOOCBSIFCJ-UHFFFAOYSA-N
XLogP3.64
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.90
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402660) is 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is XVJIYOOCBSIFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O4/c1-30-19-18(20(33)31(22(30)34)11-3-10-28)32(13-14-6-8-15(24)9-7-14)21(29-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12H,3,10-11,13,28H2,1H3.
What are the key properties of 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 523.90 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).