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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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).