ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate

C22H23FN4O4 — CID 135921486

IUPACethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2cc(OC)ccc12
InChIInChI=1S/C22H23FN4O4/c1-3-31-22(29)16-10-24-11-18(16)26-20-14-6-5-13(30-2)9-17(14)25-21(27-20)15-8-12(23)4-7-19(15)28/h4-9,16,18,24,28H,3,10-11H2,1-2H3,(H,25,26,27)/t16?,18-/m1/s1
InChIKeyHFGMUYBFRVXPNB-UHUGOGIASA-N
MW426.45 g/mol
LogP2.71
Rot. Bonds6

About ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate

ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate (PubChem CID 135921486) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate
PubChem CID135921486
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Nameethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2cc(OC)ccc12
InChIInChI=1S/C22H23FN4O4/c1-3-31-22(29)16-10-24-11-18(16)26-20-14-6-5-13(30-2)9-17(14)25-21(27-20)15-8-12(23)4-7-19(15)28/h4-9,16,18,24,28H,3,10-11H2,1-2H3,(H,25,26,27)/t16?,18-/m1/s1
InChIKeyHFGMUYBFRVXPNB-UHUGOGIASA-N
XLogP2.71
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

Cct-241533
CID 135564841
ZM 323881 hydrochloride
CID 22624897
5-((7-(Benzyloxy)quinazolin-4-yl)amino)-4-fluoro-2-methylphenol
CID 16759369
(3S)-3-[(2-amino-7-methoxyquinazolin-4-yl)amino]hexan-1-ol
CID 71041800
(3S)-3-[(2-amino-7-methoxyquinazolin-4-yl)amino]heptan-1-ol
CID 89992295
(S)-2-(7-(2-methoxyethoxy)-4-(pyrrolidin-3-ylamino)quinazolin-2-yl)phenol
CID 135921468
(s)-2-(6,7-Dimethoxy-4-(pyrrolidin-3-ylamino)quinazolin-2-yl)phenol
CID 135921474
(s)-2-(6,7-Dimethoxy-4-(pyrrolidin-3-ylamino)quinazolin-2-yl)-4-fluorophenol
CID 135921475
(s)-2-(6-Methoxy-4-(pyrrolidin-3-ylamino)quinazolin-2-yl)phenol
CID 135921484
(s)-2-(7-Methoxy-4-(pyrrolidin-3-ylamino)quinazolin-2-yl)phenol
CID 135921485
4-Fluoro-2-(4-((3s,5r)-5-(hydroxymethyl)pyrrolidin-3-ylamino)quinazolin-2-yl)phenol
CID 135921502
(3R,4S)-ethyl 4-(2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-ylamino)pyrrolidine-3-carboxylate
CID 135921505

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate (CID 135921486) is ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate is CCOC(=O)C1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2cc(OC)ccc12.
What is the InChIKey of ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate?
The InChIKey is HFGMUYBFRVXPNB-UHUGOGIASA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-3-31-22(29)16-10-24-11-18(16)26-20-14-6-5-13(30-2)9-17(14)25-21(27-20)15-8-12(23)4-7-19(15)28/h4-9,16,18,24,28H,3,10-11H2,1-2H3,(H,25,26,27)/t16?,18-/m1/s1.
What are the key properties of ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate?
ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)-7-methoxyquinazolin-4-yl]amino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 135921486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).