2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide

C26H32N6O4 — CID 153384308

IUPAC2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide
SMILES[H]/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2cccc(OCCOC)c12
InChIInChI=1S/C26H32N6O4/c1-26(2,3)32-22(33)16-36-19-8-5-7-17(13-19)24-30-20-9-6-10-21(35-12-11-34-4)23(20)25(31-24)29-18(14-27)15-28/h5-10,13-15,27H,11-12,16,28H2,1-4H3,(H,32,33)(H,29,30,31)/b18-15+,27-14+
InChIKeyMCXASWJXWDBJMH-ZOYZZGJYSA-N
MW492.58 g/mol
LogP3.48
Rot. Bonds11

About 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide

2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide (PubChem CID 153384308) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide
PubChem CID153384308
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide
SMILES[H]/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2cccc(OCCOC)c12
InChIInChI=1S/C26H32N6O4/c1-26(2,3)32-22(33)16-36-19-8-5-7-17(13-19)24-30-20-9-6-10-21(35-12-11-34-4)23(20)25(31-24)29-18(14-27)15-28/h5-10,13-15,27H,11-12,16,28H2,1-4H3,(H,32,33)(H,29,30,31)/b18-15+,27-14+
InChIKeyMCXASWJXWDBJMH-ZOYZZGJYSA-N
XLogP3.48
TPSA144.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
CID 153384179
2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 153384198
2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 145220340
2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
CID 166026359
2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 166026367
2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 145220387
N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150912998
N-tert-butyl-2-[3-[7-fluoro-6-methoxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 151257628
N-tert-butyl-2-[3-[6-methoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 153384256
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide
CID 142464799
N-tert-butyl-2-[3-[6-propoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150018299
N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide
CID 151931595

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide (CID 153384308) is 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide is [H]/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2cccc(OCCOC)c12.
What is the InChIKey of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
The InChIKey is MCXASWJXWDBJMH-ZOYZZGJYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-26(2,3)32-22(33)16-36-19-8-5-7-17(13-19)24-30-20-9-6-10-21(35-12-11-34-4)23(20)25(31-24)29-18(14-27)15-28/h5-10,13-15,27H,11-12,16,28H2,1-4H3,(H,32,33)(H,29,30,31)/b18-15+,27-14+.
What are the key properties of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide has a molecular weight of 492.58 g/mol, XLogP of 3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 153384308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).