1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one

C26H24N6O2 — CID 166539996

IUPAC1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5ccccc5)nc4)c3c2)CC1
InChIInChI=1S/C26H24N6O2/c1-2-25(33)32-14-12-31(13-15-32)20-9-10-23-22(16-20)26(29-18-28-23)30-19-8-11-24(27-17-19)34-21-6-4-3-5-7-21/h2-11,16-18H,1,12-15H2,(H,28,29,30)
InChIKeyHYPYAWDFBXDJBX-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.40
Rot. Bonds6

About 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166539996) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166539996
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5ccccc5)nc4)c3c2)CC1
InChIInChI=1S/C26H24N6O2/c1-2-25(33)32-14-12-31(13-15-32)20-9-10-23-22(16-20)26(29-18-28-23)30-19-8-11-24(27-17-19)34-21-6-4-3-5-7-21/h2-11,16-18H,1,12-15H2,(H,28,29,30)
InChIKeyHYPYAWDFBXDJBX-UHFFFAOYSA-N
XLogP4.40
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166538571
1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166538883
6-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 132609713
1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243104
6-iodo-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 54010523
1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487866
1-[(3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 169133518
1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242986
1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155748259
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
CID 18616768
3-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 69485575

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 166539996) is 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5ccccc5)nc4)c3c2)CC1.
What is the InChIKey of 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HYPYAWDFBXDJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-2-25(33)32-14-12-31(13-15-32)20-9-10-23-22(16-20)26(29-18-28-23)30-19-8-11-24(27-17-19)34-21-6-4-3-5-7-21/h2-11,16-18H,1,12-15H2,(H,28,29,30).
What are the key properties of 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 452.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166539996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).