2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide

C27H34N6O3 — CID 166026359

IUPAC2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
SMILESCC/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2ccc(OCC)cc12
InChIInChI=1S/C27H34N6O3/c1-6-29-16-19(15-28)30-26-22-14-21(35-7-2)11-12-23(22)31-25(32-26)18-9-8-10-20(13-18)36-17-24(34)33-27(3,4)5/h8-16H,6-7,17,28H2,1-5H3,(H,33,34)(H,30,31,32)/b19-15+,29-16+
InChIKeyAUIZCTJBMNDDKT-XRGDGHGBSA-N
MW490.61 g/mol
LogP4.29
Rot. Bonds10

About 2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide

2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide (PubChem CID 166026359) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
PubChem CID166026359
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
SMILESCC/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2ccc(OCC)cc12
InChIInChI=1S/C27H34N6O3/c1-6-29-16-19(15-28)30-26-22-14-21(35-7-2)11-12-23(22)31-25(32-26)18-9-8-10-20(13-18)36-17-24(34)33-27(3,4)5/h8-16H,6-7,17,28H2,1-5H3,(H,33,34)(H,30,31,32)/b19-15+,29-16+
InChIKeyAUIZCTJBMNDDKT-XRGDGHGBSA-N
XLogP4.29
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150772522
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
N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide
CID 150752796
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
N-tert-butyl-2-[3-[6-propoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150018299
N-tert-butyl-2-[3-[6-methoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 153384256
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
N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide
CID 151931595
2-[3-[4-[(6-amino-3-pyridinyl)amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 152605303
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
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
N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 175821716

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide (CID 166026359) is 2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide is CC/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2ccc(OCC)cc12.
What is the InChIKey of 2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
The InChIKey is AUIZCTJBMNDDKT-XRGDGHGBSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-6-29-16-19(15-28)30-26-22-14-21(35-7-2)11-12-23(22)31-25(32-26)18-9-8-10-20(13-18)36-17-24(34)33-27(3,4)5/h8-16H,6-7,17,28H2,1-5H3,(H,33,34)(H,30,31,32)/b19-15+,29-16+.
What are the key properties of 2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide has a molecular weight of 490.61 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 166026359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).