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

C24H27N5O3 — CID 54438711

IUPAC1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)C=Cc4cccc(C)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C24H27N5O3/c1-16-5-4-6-17(13-16)7-8-22(30)28-9-11-29(12-10-28)24-26-19-15-21(32-3)20(31-2)14-18(19)23(25)27-24/h4-8,13-15H,9-12H2,1-3H3,(H2,25,26,27)
InChIKeyWMOHNUNXXAXDGG-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.90
Rot. Bonds5

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

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 54438711) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID54438711
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)C=Cc4cccc(C)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C24H27N5O3/c1-16-5-4-6-17(13-16)7-8-22(30)28-9-11-29(12-10-28)24-26-19-15-21(32-3)20(31-2)14-18(19)23(25)27-24/h4-8,13-15H,9-12H2,1-3H3,(H2,25,26,27)
InChIKeyWMOHNUNXXAXDGG-UHFFFAOYSA-N
XLogP2.90
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.90
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 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (CID 54438711) is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is COc1cc2nc(N3CCN(C(=O)C=Cc4cccc(C)c4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is WMOHNUNXXAXDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-16-5-4-6-17(13-16)7-8-22(30)28-9-11-29(12-10-28)24-26-19-15-21(32-3)20(31-2)14-18(19)23(25)27-24/h4-8,13-15H,9-12H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 433.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 54438711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).