(4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate

C22H22FN5O4 — CID 122601347

IUPAC(4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(C#CCN(C)C(=O)Oc3ccc(F)cc3)nc21
InChIInChI=1S/C22H22FN5O4/c1-3-12-27-19-18(20(29)28(21(27)30)15-8-9-15)24-17(25-19)5-4-13-26(2)22(31)32-16-10-6-14(23)7-11-16/h6-7,10-11,15H,3,8-9,12-13H2,1-2H3,(H,24,25)
InChIKeyACOQXRLTLOUZAQ-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.25
Rot. Bonds5

About (4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate

(4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate (PubChem CID 122601347) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is (4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate
PubChem CID122601347
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name(4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(C#CCN(C)C(=O)Oc3ccc(F)cc3)nc21
InChIInChI=1S/C22H22FN5O4/c1-3-12-27-19-18(20(29)28(21(27)30)15-8-9-15)24-17(25-19)5-4-13-26(2)22(31)32-16-10-6-14(23)7-11-16/h6-7,10-11,15H,3,8-9,12-13H2,1-2H3,(H,24,25)
InChIKeyACOQXRLTLOUZAQ-UHFFFAOYSA-N
XLogP2.25
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.25
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-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate (CID 122601347) is (4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(C#CCN(C)C(=O)Oc3ccc(F)cc3)nc21.
What is the InChIKey of (4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
The InChIKey is ACOQXRLTLOUZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-3-12-27-19-18(20(29)28(21(27)30)15-8-9-15)24-17(25-19)5-4-13-26(2)22(31)32-16-10-6-14(23)7-11-16/h6-7,10-11,15H,3,8-9,12-13H2,1-2H3,(H,24,25).
What are the key properties of (4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
(4-fluorophenyl) N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate has a molecular weight of 439.45 g/mol, XLogP of 2.25, 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-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate is sourced from PubChem (CID 122601347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).