N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide

C30H28FN5O2 — CID 129140178

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(C(=O)N(C)Cc4ccc(F)cc4)cc3)c2n1
InChIInChI=1S/C30H28FN5O2/c1-19(2)24-6-4-5-7-25(24)27-32-16-26-28(34-27)36(30(38)33-26)18-21-8-12-22(13-9-21)29(37)35(3)17-20-10-14-23(31)15-11-20/h4-16,19H,17-18H2,1-3H3,(H,33,38)
InChIKeyBSFPWMZFMLNHOC-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.37
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide

N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide (PubChem CID 129140178) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide
PubChem CID129140178
Molecular FormulaC30H28FN5O2
Molecular Weight509.59 g/mol
Exact Mass509.22
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(C(=O)N(C)Cc4ccc(F)cc4)cc3)c2n1
InChIInChI=1S/C30H28FN5O2/c1-19(2)24-6-4-5-7-25(24)27-32-16-26-28(34-27)36(30(38)33-26)18-21-8-12-22(13-9-21)29(37)35(3)17-20-10-14-23(31)15-11-20/h4-16,19H,17-18H2,1-3H3,(H,33,38)
InChIKeyBSFPWMZFMLNHOC-UHFFFAOYSA-N
XLogP5.37
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide (CID 129140178) is N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(C(=O)N(C)Cc4ccc(F)cc4)cc3)c2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide?
The InChIKey is BSFPWMZFMLNHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2/c1-19(2)24-6-4-5-7-25(24)27-32-16-26-28(34-27)36(30(38)33-26)18-21-8-12-22(13-9-21)29(37)35(3)17-20-10-14-23(31)15-11-20/h4-16,19H,17-18H2,1-3H3,(H,33,38).
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide?
N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide has a molecular weight of 509.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide is sourced from PubChem (CID 129140178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).