N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide

C21H18FN5O2 — CID 44599155

IUPACN-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3cc(F)c(NC(=O)N4CCOCC4)cc23)c1
InChIInChI=1S/C21H18FN5O2/c1-2-14-4-3-5-15(10-14)25-20-16-11-19(17(22)12-18(16)23-13-24-20)26-21(28)27-6-8-29-9-7-27/h1,3-5,10-13H,6-9H2,(H,26,28)(H,23,24,25)
InChIKeyGFFBUHUICHIIJG-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.36
Rot. Bonds3

About N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide

N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide (PubChem CID 44599155) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide
PubChem CID44599155
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC NameN-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3cc(F)c(NC(=O)N4CCOCC4)cc23)c1
InChIInChI=1S/C21H18FN5O2/c1-2-14-4-3-5-15(10-14)25-20-16-11-19(17(22)12-18(16)23-13-24-20)26-21(28)27-6-8-29-9-7-27/h1,3-5,10-13H,6-9H2,(H,26,28)(H,23,24,25)
InChIKeyGFFBUHUICHIIJG-UHFFFAOYSA-N
XLogP3.36
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide?
The IUPAC name of N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide (CID 44599155) is N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide is C#Cc1cccc(Nc2ncnc3cc(F)c(NC(=O)N4CCOCC4)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide?
The InChIKey is GFFBUHUICHIIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-2-14-4-3-5-15(10-14)25-20-16-11-19(17(22)12-18(16)23-13-24-20)26-21(28)27-6-8-29-9-7-27/h1,3-5,10-13H,6-9H2,(H,26,28)(H,23,24,25).
What are the key properties of N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide?
N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide is sourced from PubChem (CID 44599155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).