4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide

C20H20FN5O — CID 67632841

IUPAC4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NC(CN3CCC3)c3cccc(F)c3)ncnc12
InChIInChI=1S/C20H20FN5O/c21-14-5-1-4-13(10-14)17(11-26-8-3-9-26)25-20-16-7-2-6-15(19(22)27)18(16)23-12-24-20/h1-2,4-7,10,12,17H,3,8-9,11H2,(H2,22,27)(H,23,24,25)
InChIKeyDXXQAWREKCQJCS-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.73
Rot. Bonds6

About 4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide

4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide (PubChem CID 67632841) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
PubChem CID67632841
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NC(CN3CCC3)c3cccc(F)c3)ncnc12
InChIInChI=1S/C20H20FN5O/c21-14-5-1-4-13(10-14)17(11-26-8-3-9-26)25-20-16-7-2-6-15(19(22)27)18(16)23-12-24-20/h1-2,4-7,10,12,17H,3,8-9,11H2,(H2,22,27)(H,23,24,25)
InChIKeyDXXQAWREKCQJCS-UHFFFAOYSA-N
XLogP2.73
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide (CID 67632841) is 4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NC(CN3CCC3)c3cccc(F)c3)ncnc12.
What is the InChIKey of 4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is DXXQAWREKCQJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c21-14-5-1-4-13(10-14)17(11-26-8-3-9-26)25-20-16-7-2-6-15(19(22)27)18(16)23-12-24-20/h1-2,4-7,10,12,17H,3,8-9,11H2,(H2,22,27)(H,23,24,25).
What are the key properties of 4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide?
4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 67632841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).