(3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate

C23H22FN5O5 — CID 122606806

IUPAC(3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate
SMILESCOc1cc(F)cc(OC(=O)N(C)CC#Cc2nc3c([nH]2)c(=O)n(C2CC2)c(=O)n3C2CC2)c1
InChIInChI=1S/C23H22FN5O5/c1-27(23(32)34-17-11-13(24)10-16(12-17)33-2)9-3-4-18-25-19-20(26-18)28(14-5-6-14)22(31)29(21(19)30)15-7-8-15/h10-12,14-15H,5-9H2,1-2H3,(H,25,26)
InChIKeyHBUOFFCZDMNZHU-UHFFFAOYSA-N
MW467.46 g/mol
LogP2.19
Rot. Bonds5

About (3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate

(3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate (PubChem CID 122606806) has the molecular formula C23H22FN5O5 and a molecular weight of 467.46 g/mol. Its IUPAC name is (3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate.

Molecular Properties

Compound Name(3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate
PubChem CID122606806
Molecular FormulaC23H22FN5O5
Molecular Weight467.46 g/mol
Exact Mass467.16
IUPAC Name(3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate
SMILESCOc1cc(F)cc(OC(=O)N(C)CC#Cc2nc3c([nH]2)c(=O)n(C2CC2)c(=O)n3C2CC2)c1
InChIInChI=1S/C23H22FN5O5/c1-27(23(32)34-17-11-13(24)10-16(12-17)33-2)9-3-4-18-25-19-20(26-18)28(14-5-6-14)22(31)29(21(19)30)15-7-8-15/h10-12,14-15H,5-9H2,1-2H3,(H,25,26)
InChIKeyHBUOFFCZDMNZHU-UHFFFAOYSA-N
XLogP2.19
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
The IUPAC name of (3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate (CID 122606806) is (3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate.
What is the SMILES notation for (3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
The canonical SMILES for (3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate is COc1cc(F)cc(OC(=O)N(C)CC#Cc2nc3c([nH]2)c(=O)n(C2CC2)c(=O)n3C2CC2)c1.
What is the InChIKey of (3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
The InChIKey is HBUOFFCZDMNZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O5/c1-27(23(32)34-17-11-13(24)10-16(12-17)33-2)9-3-4-18-25-19-20(26-18)28(14-5-6-14)22(31)29(21(19)30)15-7-8-15/h10-12,14-15H,5-9H2,1-2H3,(H,25,26).
What are the key properties of (3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
(3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate has a molecular weight of 467.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methoxyphenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate is sourced from PubChem (CID 122606806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).