[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate

C23H25ClFN5O4 — CID 67370843

IUPAC[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1C[C@@H](Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CCN1C
InChIInChI=1S/C23H25ClFN5O4/c1-26-23(31)34-20-9-13(7-8-30(20)2)33-19-10-14-17(11-18(19)32-3)27-12-28-22(14)29-16-6-4-5-15(24)21(16)25/h4-6,10-13,20H,7-9H2,1-3H3,(H,26,31)(H,27,28,29)/t13-,20-/m0/s1
InChIKeyVSMXGSAFEGSPTK-RBZFPXEDSA-N
MW489.94 g/mol
LogP4.33
Rot. Bonds6

About [(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate

[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate (PubChem CID 67370843) has the molecular formula C23H25ClFN5O4 and a molecular weight of 489.94 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate
PubChem CID67370843
Molecular FormulaC23H25ClFN5O4
Molecular Weight489.94 g/mol
Exact Mass489.16
IUPAC Name[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1C[C@@H](Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CCN1C
InChIInChI=1S/C23H25ClFN5O4/c1-26-23(31)34-20-9-13(7-8-30(20)2)33-19-10-14-17(11-18(19)32-3)27-12-28-22(14)29-16-6-4-5-15(24)21(16)25/h4-6,10-13,20H,7-9H2,1-3H3,(H,26,31)(H,27,28,29)/t13-,20-/m0/s1
InChIKeyVSMXGSAFEGSPTK-RBZFPXEDSA-N
XLogP4.33
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87837217
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
[4-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 68908329
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide
CID 58815439
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide
CID 58294878
[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 11386930
(2S,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 58815379

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate?
The IUPAC name of [(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate (CID 67370843) is [(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate.
What is the SMILES notation for [(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate?
The canonical SMILES for [(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate is CNC(=O)O[C@H]1C[C@@H](Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CCN1C.
What is the InChIKey of [(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate?
The InChIKey is VSMXGSAFEGSPTK-RBZFPXEDSA-N. The full InChI is InChI=1S/C23H25ClFN5O4/c1-26-23(31)34-20-9-13(7-8-30(20)2)33-19-10-14-17(11-18(19)32-3)27-12-28-22(14)29-16-6-4-5-15(24)21(16)25/h4-6,10-13,20H,7-9H2,1-3H3,(H,26,31)(H,27,28,29)/t13-,20-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate?
[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate has a molecular weight of 489.94 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate is sourced from PubChem (CID 67370843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).