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

C21H22FN5O2 — CID 67607088

IUPAC4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
SMILESCOc1cc([C@@H](CN2CCC2)Nc2ncnc3c(C(N)=O)cccc23)ccc1F
InChIInChI=1S/C21H22FN5O2/c1-29-18-10-13(6-7-16(18)22)17(11-27-8-3-9-27)26-21-15-5-2-4-14(20(23)28)19(15)24-12-25-21/h2,4-7,10,12,17H,3,8-9,11H2,1H3,(H2,23,28)(H,24,25,26)/t17-/m1/s1
InChIKeyAMROTEFRBZKINT-QGZVFWFLSA-N
MW395.44 g/mol
LogP2.74
Rot. Bonds7

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

4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide (PubChem CID 67607088) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
PubChem CID67607088
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
SMILESCOc1cc([C@@H](CN2CCC2)Nc2ncnc3c(C(N)=O)cccc23)ccc1F
InChIInChI=1S/C21H22FN5O2/c1-29-18-10-13(6-7-16(18)22)17(11-27-8-3-9-27)26-21-15-5-2-4-14(20(23)28)19(15)24-12-25-21/h2,4-7,10,12,17H,3,8-9,11H2,1H3,(H2,23,28)(H,24,25,26)/t17-/m1/s1
InChIKeyAMROTEFRBZKINT-QGZVFWFLSA-N
XLogP2.74
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide (CID 67607088) is 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide is COc1cc([C@@H](CN2CCC2)Nc2ncnc3c(C(N)=O)cccc23)ccc1F.
What is the InChIKey of 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is AMROTEFRBZKINT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-29-18-10-13(6-7-16(18)22)17(11-27-8-3-9-27)26-21-15-5-2-4-14(20(23)28)19(15)24-12-25-21/h2,4-7,10,12,17H,3,8-9,11H2,1H3,(H2,23,28)(H,24,25,26)/t17-/m1/s1.
What are the key properties of 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide?
4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 67607088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).