N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine

C25H28N4O2S — CID 135336404

IUPACN-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CCN)s3)c2cc1OC
InChIInChI=1S/C25H28N4O2S/c1-15(23-9-10-24(32-23)18-8-6-5-7-17(18)11-12-26)27-25-19-13-21(30-3)22(31-4)14-20(19)28-16(2)29-25/h5-10,13-15H,11-12,26H2,1-4H3,(H,27,28,29)
InChIKeyBGSCFKBKIQRJPV-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.36
Rot. Bonds8

About N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine

N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine (PubChem CID 135336404) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
PubChem CID135336404
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CCN)s3)c2cc1OC
InChIInChI=1S/C25H28N4O2S/c1-15(23-9-10-24(32-23)18-8-6-5-7-17(18)11-12-26)27-25-19-13-21(30-3)22(31-4)14-20(19)28-16(2)29-25/h5-10,13-15H,11-12,26H2,1-4H3,(H,27,28,29)
InChIKeyBGSCFKBKIQRJPV-UHFFFAOYSA-N
XLogP5.36
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The IUPAC name of N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine (CID 135336404) is N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The canonical SMILES for N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CCN)s3)c2cc1OC.
What is the InChIKey of N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The InChIKey is BGSCFKBKIQRJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-15(23-9-10-24(32-23)18-8-6-5-7-17(18)11-12-26)27-25-19-13-21(30-3)22(31-4)14-20(19)28-16(2)29-25/h5-10,13-15H,11-12,26H2,1-4H3,(H,27,28,29).
What are the key properties of N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine has a molecular weight of 448.59 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(2-aminoethyl)phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 135336404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).