4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide

C29H25ClN6O4 — CID 71052316

IUPAC4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide
SMILESCOc1cccc(C#N)c1Oc1cc([C@H]2CC(=O)N(c3ccc4nc(C(=O)N(C)C)nc(N)c4c3)C2)ccc1Cl
InChIInChI=1S/C29H25ClN6O4/c1-35(2)29(38)28-33-22-10-8-19(13-20(22)27(32)34-28)36-15-18(12-25(36)37)16-7-9-21(30)24(11-16)40-26-17(14-31)5-4-6-23(26)39-3/h4-11,13,18H,12,15H2,1-3H3,(H2,32,33,34)/t18-/m0/s1
InChIKeyGTISKPUYGBABLD-SFHVURJKSA-N
MW557.01 g/mol
LogP4.76
Rot. Bonds6

About 4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide

4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide (PubChem CID 71052316) has the molecular formula C29H25ClN6O4 and a molecular weight of 557.01 g/mol. Its IUPAC name is 4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide.

Molecular Properties

Compound Name4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide
PubChem CID71052316
Molecular FormulaC29H25ClN6O4
Molecular Weight557.01 g/mol
Exact Mass556.16
IUPAC Name4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide
SMILESCOc1cccc(C#N)c1Oc1cc([C@H]2CC(=O)N(c3ccc4nc(C(=O)N(C)C)nc(N)c4c3)C2)ccc1Cl
InChIInChI=1S/C29H25ClN6O4/c1-35(2)29(38)28-33-22-10-8-19(13-20(22)27(32)34-28)36-15-18(12-25(36)37)16-7-9-21(30)24(11-16)40-26-17(14-31)5-4-6-23(26)39-3/h4-11,13,18H,12,15H2,1-3H3,(H2,32,33,34)/t18-/m0/s1
InChIKeyGTISKPUYGBABLD-SFHVURJKSA-N
XLogP4.76
TPSA134.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.01
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile
CID 71052295
4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 71029337
3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile
CID 68954061
(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-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile
CID 59846930
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
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
1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one
CID 11742216
2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile
CID 89146140
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
(4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one
CID 89146173

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide?
The IUPAC name of 4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide (CID 71052316) is 4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide.
What is the SMILES notation for 4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide?
The canonical SMILES for 4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide is COc1cccc(C#N)c1Oc1cc([C@H]2CC(=O)N(c3ccc4nc(C(=O)N(C)C)nc(N)c4c3)C2)ccc1Cl.
What is the InChIKey of 4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide?
The InChIKey is GTISKPUYGBABLD-SFHVURJKSA-N. The full InChI is InChI=1S/C29H25ClN6O4/c1-35(2)29(38)28-33-22-10-8-19(13-20(22)27(32)34-28)36-15-18(12-25(36)37)16-7-9-21(30)24(11-16)40-26-17(14-31)5-4-6-23(26)39-3/h4-11,13,18H,12,15H2,1-3H3,(H2,32,33,34)/t18-/m0/s1.
What are the key properties of 4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide?
4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide has a molecular weight of 557.01 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide is sourced from PubChem (CID 71052316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).