tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C24H25ClF2N4O3 — CID 178152891

IUPACtert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12
InChIInChI=1S/C24H25ClF2N4O3/c1-13-11-30(23(33)34-24(2,3)4)8-9-31(13)22-14-10-15(25)18(20(27)21(14)28-12-29-22)19-16(26)6-5-7-17(19)32/h5-7,10,12-13,32H,8-9,11H2,1-4H3/t13-/m0/s1
InChIKeyARGOBQYGLUZFCM-ZDUSSCGKSA-N
MW490.94 g/mol
LogP5.38
Rot. Bonds2

About tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 178152891) has the molecular formula C24H25ClF2N4O3 and a molecular weight of 490.94 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID178152891
Molecular FormulaC24H25ClF2N4O3
Molecular Weight490.94 g/mol
Exact Mass490.16
IUPAC Nametert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12
InChIInChI=1S/C24H25ClF2N4O3/c1-13-11-30(23(33)34-24(2,3)4)8-9-31(13)22-14-10-15(25)18(20(27)21(14)28-12-29-22)19-16(26)6-5-7-17(19)32/h5-7,10,12-13,32H,8-9,11H2,1-4H3/t13-/m0/s1
InChIKeyARGOBQYGLUZFCM-ZDUSSCGKSA-N
XLogP5.38
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 122602117
1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 122602009
tert-butyl (3S)-4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644383
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 157251670
tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156692623
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 137082372
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
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
tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167137013

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 178152891) is tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12.
What is the InChIKey of tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ARGOBQYGLUZFCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25ClF2N4O3/c1-13-11-30(23(33)34-24(2,3)4)8-9-31(13)22-14-10-15(25)18(20(27)21(14)28-12-29-22)19-16(26)6-5-7-17(19)32/h5-7,10,12-13,32H,8-9,11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 490.94 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178152891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).