ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate

C26H21N5O2 — CID 162738751

IUPACethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIInChI=1S/C26H21N5O2/c1-2-33-24(32)13-10-17-6-5-7-18(14-17)25-29-23-9-4-3-8-21(23)26(30-25)28-20-11-12-22-19(15-20)16-27-31-22/h3-16H,2H2,1H3,(H,27,31)(H,28,29,30)/b13-10+
InChIKeyKYLABYXUUBMGMF-JLHYYAGUSA-N
MW435.49 g/mol
LogP5.49
Rot. Bonds6

About ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate (PubChem CID 162738751) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate
PubChem CID162738751
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Nameethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIInChI=1S/C26H21N5O2/c1-2-33-24(32)13-10-17-6-5-7-18(14-17)25-29-23-9-4-3-8-21(23)26(30-25)28-20-11-12-22-19(15-20)16-27-31-22/h3-16H,2H2,1H3,(H,27,31)(H,28,29,30)/b13-10+
InChIKeyKYLABYXUUBMGMF-JLHYYAGUSA-N
XLogP5.49
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.49
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

ethane;N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 90856959
[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate
CID 59361940
tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate
CID 141159376
2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 59361917
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 11950170
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-prop-2-ynylacetamide
CID 11950700
N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 59362002
6-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-1H-indole-2-carbaldehyde
CID 166920660
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide
CID 11950701
2-[4-(dimethylamino)phenyl]-N-(1H-indazol-5-yl)quinazolin-4-amine
CID 10156619
N-(1H-indazol-5-yl)-2-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-amine
CID 67135306
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
CID 59361906

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate (CID 162738751) is ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.
What is the InChIKey of ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate?
The InChIKey is KYLABYXUUBMGMF-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-2-33-24(32)13-10-17-6-5-7-18(14-17)25-29-23-9-4-3-8-21(23)26(30-25)28-20-11-12-22-19(15-20)16-27-31-22/h3-16H,2H2,1H3,(H,27,31)(H,28,29,30)/b13-10+.
What are the key properties of ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate has a molecular weight of 435.49 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 162738751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).