methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate

C23H23ClF2N4O3 — CID 158107132

IUPACmethyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate
SMILESCOC(=O)CCNc1nc(N2CCCCC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
InChIInChI=1S/C23H23ClF2N4O3/c1-33-17(32)8-9-27-23-28-21-13(22(29-23)30-10-3-2-4-11-30)12-14(24)18(20(21)26)19-15(25)6-5-7-16(19)31/h5-7,12,31H,2-4,8-11H2,1H3,(H,27,28,29)
InChIKeyFPYZOTYVZDHYAX-UHFFFAOYSA-N
MW476.91 g/mol
LogP4.90
Rot. Bonds6

About methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate

methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate (PubChem CID 158107132) has the molecular formula C23H23ClF2N4O3 and a molecular weight of 476.91 g/mol. Its IUPAC name is methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate
PubChem CID158107132
Molecular FormulaC23H23ClF2N4O3
Molecular Weight476.91 g/mol
Exact Mass476.14
IUPAC Namemethyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate
SMILESCOC(=O)CCNc1nc(N2CCCCC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
InChIInChI=1S/C23H23ClF2N4O3/c1-33-17(32)8-9-27-23-28-21-13(22(29-23)30-10-3-2-4-11-30)12-14(24)18(20(21)26)19-15(25)6-5-7-16(19)31/h5-7,12,31H,2-4,8-11H2,1H3,(H,27,28,29)
InChIKeyFPYZOTYVZDHYAX-UHFFFAOYSA-N
XLogP4.90
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate with MolForge

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Related Compounds

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
3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-methylpropanamide
CID 167256716
1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082379
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137095018
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 137304609
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol
CID 137082267
3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 163795559
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide
CID 162472067
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
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 137082440

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate?
The IUPAC name of methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate (CID 158107132) is methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate is COC(=O)CCNc1nc(N2CCCCC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1.
What is the InChIKey of methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate?
The InChIKey is FPYZOTYVZDHYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4O3/c1-33-17(32)8-9-27-23-28-21-13(22(29-23)30-10-3-2-4-11-30)12-14(24)18(20(21)26)19-15(25)6-5-7-16(19)31/h5-7,12,31H,2-4,8-11H2,1H3,(H,27,28,29).
What are the key properties of methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate?
methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate has a molecular weight of 476.91 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate is sourced from PubChem (CID 158107132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).