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

C21H23N5O4 — CID 6447064

IUPAC(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccoc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H23N5O4/c1-28-17-11-15-16(12-18(17)29-2)23-21(24-20(15)22)26-8-6-25(7-9-26)19(27)4-3-14-5-10-30-13-14/h3-5,10-13H,6-9H2,1-2H3,(H2,22,23,24)/b4-3+
InChIKeyNNMCIWBYFKCLHG-ONEGZZNKSA-N
MW409.45 g/mol
LogP2.18
Rot. Bonds5

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

(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one (PubChem CID 6447064) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one
PubChem CID6447064
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccoc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H23N5O4/c1-28-17-11-15-16(12-18(17)29-2)23-21(24-20(15)22)26-8-6-25(7-9-26)19(27)4-3-14-5-10-30-13-14/h3-5,10-13H,6-9H2,1-2H3,(H2,22,23,24)/b4-3+
InChIKeyNNMCIWBYFKCLHG-ONEGZZNKSA-N
XLogP2.18
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one (CID 6447064) is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-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-(furan-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one is COc1cc2nc(N3CCN(C(=O)/C=C/c4ccoc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one?
The InChIKey is NNMCIWBYFKCLHG-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-28-17-11-15-16(12-18(17)29-2)23-21(24-20(15)22)26-8-6-25(7-9-26)19(27)4-3-14-5-10-30-13-14/h3-5,10-13H,6-9H2,1-2H3,(H2,22,23,24)/b4-3+.
What are the key properties of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one?
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-3-yl)prop-2-en-1-one has a molecular weight of 409.45 g/mol, XLogP of 2.18, 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-3-yl)prop-2-en-1-one is sourced from PubChem (CID 6447064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).