8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione

C19H16ClF5N8O2 — CID 59395564

IUPAC8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione
SMILESO=c1c2[nH]c(Cl)nc2n(CCC(F)(F)F)c(=O)n1CCCn1nnc(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C19H16ClF5N8O2/c20-17-26-14-15(27-17)31(7-4-19(23,24)25)18(35)32(16(14)34)5-1-6-33-29-13(28-30-33)9-10-2-3-11(21)12(22)8-10/h2-3,8H,1,4-7,9H2,(H,26,27)
InChIKeyQNTSFAZKECAGTF-UHFFFAOYSA-N
MW518.83 g/mol
LogP2.44
Rot. Bonds8

About 8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione

8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione (PubChem CID 59395564) has the molecular formula C19H16ClF5N8O2 and a molecular weight of 518.83 g/mol. Its IUPAC name is 8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione
PubChem CID59395564
Molecular FormulaC19H16ClF5N8O2
Molecular Weight518.83 g/mol
Exact Mass518.10
IUPAC Name8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione
SMILESO=c1c2[nH]c(Cl)nc2n(CCC(F)(F)F)c(=O)n1CCCn1nnc(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C19H16ClF5N8O2/c20-17-26-14-15(27-17)31(7-4-19(23,24)25)18(35)32(16(14)34)5-1-6-33-29-13(28-30-33)9-10-2-3-11(21)12(22)8-10/h2-3,8H,1,4-7,9H2,(H,26,27)
InChIKeyQNTSFAZKECAGTF-UHFFFAOYSA-N
XLogP2.44
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.83
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione (CID 59395564) is 8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione is O=c1c2[nH]c(Cl)nc2n(CCC(F)(F)F)c(=O)n1CCCn1nnc(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione?
The InChIKey is QNTSFAZKECAGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF5N8O2/c20-17-26-14-15(27-17)31(7-4-19(23,24)25)18(35)32(16(14)34)5-1-6-33-29-13(28-30-33)9-10-2-3-11(21)12(22)8-10/h2-3,8H,1,4-7,9H2,(H,26,27).
What are the key properties of 8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione?
8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione has a molecular weight of 518.83 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 59395564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).