3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid

C27H27ClFN5O3 — CID 163795559

IUPAC3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid
SMILESCCN1CCN(c2nc(NCCC(=O)O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C27H27ClFN5O3/c1-2-33-9-11-34(12-10-33)26-20-15-21(28)23(19-14-17(35)13-16-5-3-4-6-18(16)19)24(29)25(20)31-27(32-26)30-8-7-22(36)37/h3-6,13-15,35H,2,7-12H2,1H3,(H,36,37)(H,30,31,32)
InChIKeyNALOPTSVVKFMPU-UHFFFAOYSA-N
MW524.00 g/mol
LogP4.98
Rot. Bonds7

About 3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid

3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid (PubChem CID 163795559) has the molecular formula C27H27ClFN5O3 and a molecular weight of 524.00 g/mol. Its IUPAC name is 3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid
PubChem CID163795559
Molecular FormulaC27H27ClFN5O3
Molecular Weight524.00 g/mol
Exact Mass523.18
IUPAC Name3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid
SMILESCCN1CCN(c2nc(NCCC(=O)O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C27H27ClFN5O3/c1-2-33-9-11-34(12-10-33)26-20-15-21(28)23(19-14-17(35)13-16-5-3-4-6-18(16)19)24(29)25(20)31-27(32-26)30-8-7-22(36)37/h3-6,13-15,35H,2,7-12H2,1H3,(H,36,37)(H,30,31,32)
InChIKeyNALOPTSVVKFMPU-UHFFFAOYSA-N
XLogP4.98
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019035
4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol
CID 166148311
2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride
CID 157022724
1-[4-[6-chloro-2-[(1-ethylpyrrolidin-3-yl)amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328463
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 135188362
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 139578890
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(oxan-4-ylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602186
4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170087430
3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 158320059
1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2,2,2-trifluoroethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane
CID 144829295
bis(3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide);(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
CID 160796397
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one
CID 130377699

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid (CID 163795559) is 3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid is CCN1CCN(c2nc(NCCC(=O)O)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid?
The InChIKey is NALOPTSVVKFMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-2-33-9-11-34(12-10-33)26-20-15-21(28)23(19-14-17(35)13-16-5-3-4-6-18(16)19)24(29)25(20)31-27(32-26)30-8-7-22(36)37/h3-6,13-15,35H,2,7-12H2,1H3,(H,36,37)(H,30,31,32).
What are the key properties of 3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid?
3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid has a molecular weight of 524.00 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid is sourced from PubChem (CID 163795559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).