5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine

C27H25ClN8O2 — CID 121427594

IUPAC5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
SMILESClc1cccc(Nc2ncnc3ccc(-c4cncc(-c5nnc(NCCN6CCOCC6)o5)c4)cc23)c1
InChIInChI=1S/C27H25ClN8O2/c28-21-2-1-3-22(14-21)33-25-23-13-18(4-5-24(23)31-17-32-25)19-12-20(16-29-15-19)26-34-35-27(38-26)30-6-7-36-8-10-37-11-9-36/h1-5,12-17H,6-11H2,(H,30,35)(H,31,32,33)
InChIKeyARPJDKSCCXZVLP-UHFFFAOYSA-N
MW529.00 g/mol
LogP4.88
Rot. Bonds8

About 5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine

5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 121427594) has the molecular formula C27H25ClN8O2 and a molecular weight of 529.00 g/mol. Its IUPAC name is 5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
PubChem CID121427594
Molecular FormulaC27H25ClN8O2
Molecular Weight529.00 g/mol
Exact Mass528.18
IUPAC Name5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
SMILESClc1cccc(Nc2ncnc3ccc(-c4cncc(-c5nnc(NCCN6CCOCC6)o5)c4)cc23)c1
InChIInChI=1S/C27H25ClN8O2/c28-21-2-1-3-22(14-21)33-25-23-13-18(4-5-24(23)31-17-32-25)19-12-20(16-29-15-19)26-34-35-27(38-26)30-6-7-36-8-10-37-11-9-36/h1-5,12-17H,6-11H2,(H,30,35)(H,31,32,33)
InChIKeyARPJDKSCCXZVLP-UHFFFAOYSA-N
XLogP4.88
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine (CID 121427594) is 5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine is Clc1cccc(Nc2ncnc3ccc(-c4cncc(-c5nnc(NCCN6CCOCC6)o5)c4)cc23)c1.
What is the InChIKey of 5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is ARPJDKSCCXZVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O2/c28-21-2-1-3-22(14-21)33-25-23-13-18(4-5-24(23)31-17-32-25)19-12-20(16-29-15-19)26-34-35-27(38-26)30-6-7-36-8-10-37-11-9-36/h1-5,12-17H,6-11H2,(H,30,35)(H,31,32,33).
What are the key properties of 5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine?
5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 529.00 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 121427594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).