4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide

C26H25N7O2 — CID 170109157

IUPAC4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
SMILESC=C1C=C(Oc2ccc(Nc3ncnc4ccc(NC(=O)C#CCN(C)C)cc34)cc2)N=CN1C
InChIInChI=1S/C26H25N7O2/c1-18-14-25(29-17-33(18)4)35-21-10-7-19(8-11-21)31-26-22-15-20(9-12-23(22)27-16-28-26)30-24(34)6-5-13-32(2)3/h7-12,14-17H,1,13H2,2-4H3,(H,30,34)(H,27,28,31)
InChIKeySMMJZJMYCGVBEK-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.58
Rot. Bonds6

About 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide

4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide (PubChem CID 170109157) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
PubChem CID170109157
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
SMILESC=C1C=C(Oc2ccc(Nc3ncnc4ccc(NC(=O)C#CCN(C)C)cc34)cc2)N=CN1C
InChIInChI=1S/C26H25N7O2/c1-18-14-25(29-17-33(18)4)35-21-10-7-19(8-11-21)31-26-22-15-20(9-12-23(22)27-16-28-26)30-24(34)6-5-13-32(2)3/h7-12,14-17H,1,13H2,2-4H3,(H,30,34)(H,27,28,31)
InChIKeySMMJZJMYCGVBEK-UHFFFAOYSA-N
XLogP3.58
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide with MolForge

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Related Compounds

4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
CID 170109140
4-(dimethylamino)-N-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxyanilino)quinazolin-6-yl]but-2-ynamide
CID 162431908
N-[4-[4-(5-methylpyrazin-2-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
CID 162432035
N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide
CID 162431648
benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate
CID 166924531
N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide
CID 162431650
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
CID 5328962
N-[4-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)quinazolin-6-yl]but-2-ynamide
CID 170109098
N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
CID 162431941
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18535806
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide?
The IUPAC name of 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide (CID 170109157) is 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide.
What is the SMILES notation for 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide?
The canonical SMILES for 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide is C=C1C=C(Oc2ccc(Nc3ncnc4ccc(NC(=O)C#CCN(C)C)cc34)cc2)N=CN1C.
What is the InChIKey of 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide?
The InChIKey is SMMJZJMYCGVBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-18-14-25(29-17-33(18)4)35-21-10-7-19(8-11-21)31-26-22-15-20(9-12-23(22)27-16-28-26)30-24(34)6-5-13-32(2)3/h7-12,14-17H,1,13H2,2-4H3,(H,30,34)(H,27,28,31).
What are the key properties of 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide?
4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide has a molecular weight of 467.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide is sourced from PubChem (CID 170109157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).