(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C22H25N5O3S — CID 13100438

IUPAC(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(C)s4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H25N5O3S/c1-14-4-5-15(31-14)6-7-20(28)26-8-10-27(11-9-26)22-24-17-13-19(30-3)18(29-2)12-16(17)21(23)25-22/h4-7,12-13H,8-11H2,1-3H3,(H2,23,24,25)/b7-6+
InChIKeyISKJYFIPUQHVNA-VOTSOKGWSA-N
MW439.54 g/mol
LogP2.96
Rot. Bonds5

About (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 13100438) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID13100438
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(C)s4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H25N5O3S/c1-14-4-5-15(31-14)6-7-20(28)26-8-10-27(11-9-26)22-24-17-13-19(30-3)18(29-2)12-16(17)21(23)25-22/h4-7,12-13H,8-11H2,1-3H3,(H2,23,24,25)/b7-6+
InChIKeyISKJYFIPUQHVNA-VOTSOKGWSA-N
XLogP2.96
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 13100438) is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(C)s4)CC3)nc(N)c2cc1OC.
What is the InChIKey of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is ISKJYFIPUQHVNA-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-4-5-15(31-14)6-7-20(28)26-8-10-27(11-9-26)22-24-17-13-19(30-3)18(29-2)12-16(17)21(23)25-22/h4-7,12-13H,8-11H2,1-3H3,(H2,23,24,25)/b7-6+.
What are the key properties of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 439.54 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 13100438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).