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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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).