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

C23H24FN5O3 — CID 14423380

IUPAC(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H24FN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-11-9-28(10-12-29)21(30)8-5-15-3-6-16(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27)/b8-5+
InChIKeyDOCNVAAXJTVMNS-VMPITWQZSA-N
MW437.48 g/mol
LogP2.73
Rot. Bonds5

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

(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 14423380) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID14423380
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H24FN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-11-9-28(10-12-29)21(30)8-5-15-3-6-16(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27)/b8-5+
InChIKeyDOCNVAAXJTVMNS-VMPITWQZSA-N
XLogP2.73
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 14423380) is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)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-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is DOCNVAAXJTVMNS-VMPITWQZSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-11-9-28(10-12-29)21(30)8-5-15-3-6-16(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27)/b8-5+.
What are the key properties of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 437.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 14423380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).