N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide

C29H29N7O4 — CID 135134373

IUPACN-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc2nc(NCCNC(=O)c3nnc(-c4ccccc4)o3)nc(NCCc3ccccc3)c2cc1OC
InChIInChI=1S/C29H29N7O4/c1-38-23-17-21-22(18-24(23)39-2)33-29(34-25(21)30-14-13-19-9-5-3-6-10-19)32-16-15-31-26(37)28-36-35-27(40-28)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,31,37)(H2,30,32,33,34)
InChIKeyMJDHXLHCXPYLGD-UHFFFAOYSA-N
MW539.60 g/mol
LogP4.19
Rot. Bonds12

About N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide

N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135134373) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
PubChem CID135134373
Molecular FormulaC29H29N7O4
Molecular Weight539.60 g/mol
Exact Mass539.23
IUPAC NameN-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc2nc(NCCNC(=O)c3nnc(-c4ccccc4)o3)nc(NCCc3ccccc3)c2cc1OC
InChIInChI=1S/C29H29N7O4/c1-38-23-17-21-22(18-24(23)39-2)33-29(34-25(21)30-14-13-19-9-5-3-6-10-19)32-16-15-31-26(37)28-36-35-27(40-28)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,31,37)(H2,30,32,33,34)
InChIKeyMJDHXLHCXPYLGD-UHFFFAOYSA-N
XLogP4.19
TPSA136.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide (CID 135134373) is N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide is COc1cc2nc(NCCNC(=O)c3nnc(-c4ccccc4)o3)nc(NCCc3ccccc3)c2cc1OC.
What is the InChIKey of N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is MJDHXLHCXPYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-38-23-17-21-22(18-24(23)39-2)33-29(34-25(21)30-14-13-19-9-5-3-6-10-19)32-16-15-31-26(37)28-36-35-27(40-28)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,31,37)(H2,30,32,33,34).
What are the key properties of N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 539.60 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135134373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).