2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile

C26H19Cl2N5O3 — CID 71052295

IUPAC2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile
SMILESN#Cc1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc4nc(CO)nc(N)c4c3)C2)ccc1Cl
InChIInChI=1S/C26H19Cl2N5O3/c27-19-6-4-14(8-22(19)36-25-15(11-29)2-1-3-20(25)28)16-9-24(35)33(12-16)17-5-7-21-18(10-17)26(30)32-23(13-34)31-21/h1-8,10,16,34H,9,12-13H2,(H2,30,31,32)/t16-/m0/s1
InChIKeyWPVIUTLLZSWMKU-INIZCTEOSA-N
MW520.38 g/mol
LogP5.20
Rot. Bonds5

About 2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile

2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile (PubChem CID 71052295) has the molecular formula C26H19Cl2N5O3 and a molecular weight of 520.38 g/mol. Its IUPAC name is 2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile.

Molecular Properties

Compound Name2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile
PubChem CID71052295
Molecular FormulaC26H19Cl2N5O3
Molecular Weight520.38 g/mol
Exact Mass519.09
IUPAC Name2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile
SMILESN#Cc1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc4nc(CO)nc(N)c4c3)C2)ccc1Cl
InChIInChI=1S/C26H19Cl2N5O3/c27-19-6-4-14(8-22(19)36-25-15(11-29)2-1-3-20(25)28)16-9-24(35)33(12-16)17-5-7-21-18(10-17)26(30)32-23(13-34)31-21/h1-8,10,16,34H,9,12-13H2,(H2,30,31,32)/t16-/m0/s1
InChIKeyWPVIUTLLZSWMKU-INIZCTEOSA-N
XLogP5.20
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.38
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide
CID 71052316
3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile
CID 68954061
4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide
CID 89203938
(4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one
CID 59846922
4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile
CID 59846930
(4R)-1-[3-(1-aminoethenyl)phenyl]-4-[4-chloro-3-(2-chlorophenoxy)phenyl]pyrrolidin-2-one
CID 89146166
4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 71029337
3-[(4R)-4-[4-chloro-3-(3-chloro-2-cyano-6-methylphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide;4-[(4R)-4-[3-(2-chloro-6-methylphenoxy)-4-cyanophenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide;4-[(4R)-4-[3-(2-chlorophenoxy)-4-cyanophenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide;4-[(4R)-4-[3-(3-chlorophenoxy)-4-cyanophenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 158835860
5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide
CID 59846918
3-amino-N-(3-amino-3-oxopropyl)-5-[(4R)-4-[4-chloro-3-(2-chloro-6-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]indazole-1-carboxamide;2-amino-4-[(4R)-4-[4-bromo-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide;2-amino-4-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]benzamide;2-[5-[(3R)-1-(4-aminoquinazolin-6-yl)-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-fluorobenzonitrile;5-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide
CID 162191393
2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile
CID 89146140
3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide
CID 70966702

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile?
The IUPAC name of 2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile (CID 71052295) is 2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile.
What is the SMILES notation for 2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile?
The canonical SMILES for 2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile is N#Cc1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc4nc(CO)nc(N)c4c3)C2)ccc1Cl.
What is the InChIKey of 2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile?
The InChIKey is WPVIUTLLZSWMKU-INIZCTEOSA-N. The full InChI is InChI=1S/C26H19Cl2N5O3/c27-19-6-4-14(8-22(19)36-25-15(11-29)2-1-3-20(25)28)16-9-24(35)33(12-16)17-5-7-21-18(10-17)26(30)32-23(13-34)31-21/h1-8,10,16,34H,9,12-13H2,(H2,30,31,32)/t16-/m0/s1.
What are the key properties of 2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile?
2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile has a molecular weight of 520.38 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile is sourced from PubChem (CID 71052295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).