4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid

C21H21FN4O2 — CID 118467348

IUPAC4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid
SMILESCc1nc(N[C@H](CN2CCC2)c2ccc(F)cc2)c2cccc(C(=O)O)c2n1
InChIInChI=1S/C21H21FN4O2/c1-13-23-19-16(4-2-5-17(19)21(27)28)20(24-13)25-18(12-26-10-3-11-26)14-6-8-15(22)9-7-14/h2,4-9,18H,3,10-12H2,1H3,(H,27,28)(H,23,24,25)/t18-/m1/s1
InChIKeyTVOYTTBIXIQNDC-GOSISDBHSA-N
MW380.42 g/mol
LogP3.63
Rot. Bonds6

About 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid

4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid (PubChem CID 118467348) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid
PubChem CID118467348
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid
SMILESCc1nc(N[C@H](CN2CCC2)c2ccc(F)cc2)c2cccc(C(=O)O)c2n1
InChIInChI=1S/C21H21FN4O2/c1-13-23-19-16(4-2-5-17(19)21(27)28)20(24-13)25-18(12-26-10-3-11-26)14-6-8-15(22)9-7-14/h2,4-9,18H,3,10-12H2,1H3,(H,27,28)(H,23,24,25)/t18-/m1/s1
InChIKeyTVOYTTBIXIQNDC-GOSISDBHSA-N
XLogP3.63
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1S)-2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid
CID 118467361
4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67632841
4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 77362138
4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide
CID 67606856
[4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate
CID 121433556
4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67607088
4-[[2-(azetidin-1-yl)-1-(2-chloro-5-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67632255
4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide
CID 66714678
2-methyl-4-[[2-(methylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 123566147
[4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate
CID 121433562
4-[[1-(5-fluoro-2-methoxyphenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide
CID 77397249
4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140638523

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid?
The IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid (CID 118467348) is 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid is Cc1nc(N[C@H](CN2CCC2)c2ccc(F)cc2)c2cccc(C(=O)O)c2n1.
What is the InChIKey of 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid?
The InChIKey is TVOYTTBIXIQNDC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13-23-19-16(4-2-5-17(19)21(27)28)20(24-13)25-18(12-26-10-3-11-26)14-6-8-15(22)9-7-14/h2,4-9,18H,3,10-12H2,1H3,(H,27,28)(H,23,24,25)/t18-/m1/s1.
What are the key properties of 4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid?
4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 3.63, 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-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid is sourced from PubChem (CID 118467348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).