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

C31H26ClF3N4O5 — CID 90402931

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(C2CC(OCc3ccccc3)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C31H26ClF3N4O5/c1-37-27-26(28(40)39(30(37)41)22-14-25(15-22)42-18-20-6-3-2-4-7-20)38(17-19-10-12-21(32)13-11-19)29(36-27)43-23-8-5-9-24(16-23)44-31(33,34)35/h2-13,16,22,25H,14-15,17-18H2,1H3
InChIKeyDFUWATCNIWYKSF-UHFFFAOYSA-N
MW627.02 g/mol
LogP6.21
Rot. Bonds9

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

7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402931) has the molecular formula C31H26ClF3N4O5 and a molecular weight of 627.02 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402931
Molecular FormulaC31H26ClF3N4O5
Molecular Weight627.02 g/mol
Exact Mass626.15
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(C2CC(OCc3ccccc3)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C31H26ClF3N4O5/c1-37-27-26(28(40)39(30(37)41)22-14-25(15-22)42-18-20-6-3-2-4-7-20)38(17-19-10-12-21(32)13-11-19)29(36-27)43-23-8-5-9-24(16-23)44-31(33,34)35/h2-13,16,22,25H,14-15,17-18H2,1H3
InChIKeyDFUWATCNIWYKSF-UHFFFAOYSA-N
XLogP6.21
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.02
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402931) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(C2CC(OCc3ccccc3)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is DFUWATCNIWYKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N4O5/c1-37-27-26(28(40)39(30(37)41)22-14-25(15-22)42-18-20-6-3-2-4-7-20)38(17-19-10-12-21(32)13-11-19)29(36-27)43-23-8-5-9-24(16-23)44-31(33,34)35/h2-13,16,22,25H,14-15,17-18H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 627.02 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-phenylmethoxycyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).