N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide

C27H31N5O2 — CID 144858484

IUPACN-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
SMILESC=C(C)c1cccc(Nc2ncnc3cc(OCC)c(NC(=O)C=C4CCN(C)CC4)cc23)c1
InChIInChI=1S/C27H31N5O2/c1-5-34-25-16-23-22(15-24(25)31-26(33)13-19-9-11-32(4)12-10-19)27(29-17-28-23)30-21-8-6-7-20(14-21)18(2)3/h6-8,13-17H,2,5,9-12H2,1,3-4H3,(H,31,33)(H,28,29,30)
InChIKeyAAOXRFZHDUOHDR-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.40
Rot. Bonds7

About N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide

N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide (PubChem CID 144858484) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide.

Molecular Properties

Compound NameN-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
PubChem CID144858484
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
SMILESC=C(C)c1cccc(Nc2ncnc3cc(OCC)c(NC(=O)C=C4CCN(C)CC4)cc23)c1
InChIInChI=1S/C27H31N5O2/c1-5-34-25-16-23-22(15-24(25)31-26(33)13-19-9-11-32(4)12-10-19)27(29-17-28-23)30-21-8-6-7-20(14-21)18(2)3/h6-8,13-17H,2,5,9-12H2,1,3-4H3,(H,31,33)(H,28,29,30)
InChIKeyAAOXRFZHDUOHDR-UHFFFAOYSA-N
XLogP5.40
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
CID 59382736
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382779
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide
CID 59382730
tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
CID 59382748
tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
CID 59382772
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575
N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69314895
(Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
CID 71513375
ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 11490307
ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 22270177
N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide
CID 68704550

Frequently Asked Questions

What is the IUPAC name of N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide?
The IUPAC name of N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide (CID 144858484) is N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide.
What is the SMILES notation for N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide?
The canonical SMILES for N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide is C=C(C)c1cccc(Nc2ncnc3cc(OCC)c(NC(=O)C=C4CCN(C)CC4)cc23)c1.
What is the InChIKey of N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide?
The InChIKey is AAOXRFZHDUOHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-5-34-25-16-23-22(15-24(25)31-26(33)13-19-9-11-32(4)12-10-19)27(29-17-28-23)30-21-8-6-7-20(14-21)18(2)3/h6-8,13-17H,2,5,9-12H2,1,3-4H3,(H,31,33)(H,28,29,30).
What are the key properties of N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide?
N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide has a molecular weight of 457.58 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide is sourced from PubChem (CID 144858484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).