1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C26H26N4O3 — CID 155680236

IUPAC1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC#Cc1cccc(Nc2nc(C)nc3cc(OC)c(OC4CCN(C(=O)C=C)CC4)cc23)c1
InChIInChI=1S/C26H26N4O3/c1-5-18-8-7-9-19(14-18)29-26-21-15-24(23(32-4)16-22(21)27-17(3)28-26)33-20-10-12-30(13-11-20)25(31)6-2/h1,6-9,14-16,20H,2,10-13H2,3-4H3,(H,27,28,29)
InChIKeyKCUMWNMCFBTFEJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.23
Rot. Bonds6

About 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 155680236) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID155680236
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC#Cc1cccc(Nc2nc(C)nc3cc(OC)c(OC4CCN(C(=O)C=C)CC4)cc23)c1
InChIInChI=1S/C26H26N4O3/c1-5-18-8-7-9-19(14-18)29-26-21-15-24(23(32-4)16-22(21)27-17(3)28-26)33-20-10-12-30(13-11-20)25(31)6-2/h1,6-9,14-16,20H,2,10-13H2,3-4H3,(H,27,28,29)
InChIKeyKCUMWNMCFBTFEJ-UHFFFAOYSA-N
XLogP4.23
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243048
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487866
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide
CID 58294929
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
1-[4-[4-(4-chloro-2-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404847
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
1-[4-[4-[5-(4-fluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086373

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 155680236) is 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C#Cc1cccc(Nc2nc(C)nc3cc(OC)c(OC4CCN(C(=O)C=C)CC4)cc23)c1.
What is the InChIKey of 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is KCUMWNMCFBTFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-5-18-8-7-9-19(14-18)29-26-21-15-24(23(32-4)16-22(21)27-17(3)28-26)33-20-10-12-30(13-11-20)25(31)6-2/h1,6-9,14-16,20H,2,10-13H2,3-4H3,(H,27,28,29).
What are the key properties of 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 442.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155680236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).