7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione

C28H29ClF3N5O4 — CID 147436150

IUPAC7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H29ClF3N5O4/c1-3-35-25-22(26(39)36(27(35)40)13-4-14-38)37(15-17-6-8-18(29)9-7-17)24(34-25)19-10-12-21(33-23(19)28(30,31)32)41-20-11-5-16(20)2/h6-10,12,16,20,38H,3-5,11,13-15H2,1-2H3
InChIKeyDVHUUGLNOBHHJI-UHFFFAOYSA-N
MW592.02 g/mol
LogP4.72
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione (PubChem CID 147436150) has the molecular formula C28H29ClF3N5O4 and a molecular weight of 592.02 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione
PubChem CID147436150
Molecular FormulaC28H29ClF3N5O4
Molecular Weight592.02 g/mol
Exact Mass591.19
IUPAC Name7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H29ClF3N5O4/c1-3-35-25-22(26(39)36(27(35)40)13-4-14-38)37(15-17-6-8-18(29)9-7-17)24(34-25)19-10-12-21(33-23(19)28(30,31)32)41-20-11-5-16(20)2/h6-10,12,16,20,38H,3-5,11,13-15H2,1-2H3
InChIKeyDVHUUGLNOBHHJI-UHFFFAOYSA-N
XLogP4.72
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.02
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione (CID 147436150) is 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione?
The InChIKey is DVHUUGLNOBHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O4/c1-3-35-25-22(26(39)36(27(35)40)13-4-14-38)37(15-17-6-8-18(29)9-7-17)24(34-25)19-10-12-21(33-23(19)28(30,31)32)41-20-11-5-16(20)2/h6-10,12,16,20,38H,3-5,11,13-15H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione has a molecular weight of 592.02 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione is sourced from PubChem (CID 147436150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).