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

C22H26ClN5O4 — CID 13100447

IUPAC(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(C)o4)CC3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C22H25N5O4.ClH/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);1H/b7-6+;
InChIKeyNMQADYQMIIDANJ-UHDJGPCESA-N
MW459.93 g/mol
LogP2.91
Rot. Bonds5

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

(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride (PubChem CID 13100447) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-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-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
PubChem CID13100447
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(C)o4)CC3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C22H25N5O4.ClH/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);1H/b7-6+;
InChIKeyNMQADYQMIIDANJ-UHDJGPCESA-N
XLogP2.91
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
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]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 13100409
(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)piperazin-1-yl]-(3-methyl-1,2-oxazol-4-yl)methanone;hydrochloride
CID 21183894
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride
CID 15942777
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 21183936
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803
CID 163462957
CID 163462957
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone
CID 163674894
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-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-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride (CID 13100447) is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-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-(5-methylfuran-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-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride is COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(C)o4)CC3)nc(N)c2cc1OC.Cl.
What is the InChIKey of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is NMQADYQMIIDANJ-UHDJGPCESA-N. The full InChI is InChI=1S/C22H25N5O4.ClH/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);1H/b7-6+;.
What are the key properties of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride?
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 459.93 g/mol, XLogP of 2.91, 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-methylfuran-2-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 13100447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).