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

C20H19F2N5O — CID 67819604

IUPAC4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(F)c3)ncnc12
InChIInChI=1S/C20H19F2N5O/c21-15-6-5-12(9-16(15)22)17(10-27-7-2-8-27)26-20-14-4-1-3-13(19(23)28)18(14)24-11-25-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,23,28)(H,24,25,26)/t17-/m1/s1
InChIKeyFJZFOTKMZCYJDF-QGZVFWFLSA-N
MW383.40 g/mol
LogP2.87
Rot. Bonds6

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

4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide (PubChem CID 67819604) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide
PubChem CID67819604
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(F)c3)ncnc12
InChIInChI=1S/C20H19F2N5O/c21-15-6-5-12(9-16(15)22)17(10-27-7-2-8-27)26-20-14-4-1-3-13(19(23)28)18(14)24-11-25-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,23,28)(H,24,25,26)/t17-/m1/s1
InChIKeyFJZFOTKMZCYJDF-QGZVFWFLSA-N
XLogP2.87
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide (CID 67819604) is 4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(F)c3)ncnc12.
What is the InChIKey of 4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is FJZFOTKMZCYJDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19F2N5O/c21-15-6-5-12(9-16(15)22)17(10-27-7-2-8-27)26-20-14-4-1-3-13(19(23)28)18(14)24-11-25-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,23,28)(H,24,25,26)/t17-/m1/s1.
What are the key properties of 4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide?
4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 67819604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).