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

C21H24ClN5O4 — CID 13100443

IUPAC(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccco4)CC3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C21H23N5O4.ClH/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-20(15)22)26-9-7-25(8-10-26)19(27)6-5-14-4-3-11-30-14;/h3-6,11-13H,7-10H2,1-2H3,(H2,22,23,24);1H/b6-5+;
InChIKeyHJLCDHHCMDDUPE-IPZCTEOASA-N
MW445.91 g/mol
LogP2.61
Rot. Bonds5

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

(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride (PubChem CID 13100443) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride
PubChem CID13100443
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccco4)CC3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C21H23N5O4.ClH/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-20(15)22)26-9-7-25(8-10-26)19(27)6-5-14-4-3-11-30-14;/h3-6,11-13H,7-10H2,1-2H3,(H2,22,23,24);1H/b6-5+;
InChIKeyHJLCDHHCMDDUPE-IPZCTEOASA-N
XLogP2.61
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 52.61
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-(furan-2-yl)prop-2-en-1-one;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 13100447
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 13100409
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54438711
(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
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 46782778
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 54245050
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone
CID 54162661
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
CID 163462957
CID 163462957
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone
CID 163674894

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride (CID 13100443) is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride is COc1cc2nc(N3CCN(C(=O)/C=C/c4ccco4)CC3)nc(N)c2cc1OC.Cl.
What is the InChIKey of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is HJLCDHHCMDDUPE-IPZCTEOASA-N. The full InChI is InChI=1S/C21H23N5O4.ClH/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-20(15)22)26-9-7-25(8-10-26)19(27)6-5-14-4-3-11-30-14;/h3-6,11-13H,7-10H2,1-2H3,(H2,22,23,24);1H/b6-5+;.
What are the key properties of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride?
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 445.91 g/mol, XLogP of 2.61, 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-(furan-2-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 13100443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).