(4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate

C24H24FN5O4 — CID 122606795

IUPAC(4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1)C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C24H24FN5O4/c1-14(2)28(24(33)34-18-11-5-15(25)6-12-18)13-3-4-19-26-20-21(27-19)29(16-7-8-16)23(32)30(22(20)31)17-9-10-17/h5-6,11-12,14,16-17H,7-10,13H2,1-2H3,(H,26,27)
InChIKeyLMGMPRWHMSGLCW-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.96
Rot. Bonds5

About (4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate

(4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate (PubChem CID 122606795) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is (4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate
PubChem CID122606795
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Name(4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1)C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C24H24FN5O4/c1-14(2)28(24(33)34-18-11-5-15(25)6-12-18)13-3-4-19-26-20-21(27-19)29(16-7-8-16)23(32)30(22(20)31)17-9-10-17/h5-6,11-12,14,16-17H,7-10,13H2,1-2H3,(H,26,27)
InChIKeyLMGMPRWHMSGLCW-UHFFFAOYSA-N
XLogP2.96
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate (CID 122606795) is (4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate is CC(C)N(CC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1)C(=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate?
The InChIKey is LMGMPRWHMSGLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-14(2)28(24(33)34-18-11-5-15(25)6-12-18)13-3-4-19-26-20-21(27-19)29(16-7-8-16)23(32)30(22(20)31)17-9-10-17/h5-6,11-12,14,16-17H,7-10,13H2,1-2H3,(H,26,27).
What are the key properties of (4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate?
(4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate has a molecular weight of 465.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 122606795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).