N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide

C27H30N4O3 — CID 162431648

IUPACN-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide
SMILESO=C(C#CCCO)Nc1ccc2ncnc(Nc3ccc(OC4CCCCCCC4)cc3)c2c1
InChIInChI=1S/C27H30N4O3/c32-17-7-6-10-26(33)30-21-13-16-25-24(18-21)27(29-19-28-25)31-20-11-14-23(15-12-20)34-22-8-4-2-1-3-5-9-22/h11-16,18-19,22,32H,1-5,7-9,17H2,(H,30,33)(H,28,29,31)
InChIKeyVGZTXJMVQRFZJJ-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.19
Rot. Bonds6

About N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide

N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide (PubChem CID 162431648) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide.

Molecular Properties

Compound NameN-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide
PubChem CID162431648
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide
SMILESO=C(C#CCCO)Nc1ccc2ncnc(Nc3ccc(OC4CCCCCCC4)cc3)c2c1
InChIInChI=1S/C27H30N4O3/c32-17-7-6-10-26(33)30-21-13-16-25-24(18-21)27(29-19-28-25)31-20-11-14-23(15-12-20)34-22-8-4-2-1-3-5-9-22/h11-16,18-19,22,32H,1-5,7-9,17H2,(H,30,33)(H,28,29,31)
InChIKeyVGZTXJMVQRFZJJ-UHFFFAOYSA-N
XLogP5.19
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide
CID 162431650
N-[4-[4-(5-methylpyrazin-2-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
CID 162432035
4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
CID 170109157
benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate
CID 166924531
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
CID 5328962
4-(dimethylamino)-N-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxyanilino)quinazolin-6-yl]but-2-ynamide
CID 162431908
cyclohexyl 4-(quinazolin-4-ylamino)benzoate
CID 23855993
7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18535806
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-2-ynamide
CID 11632391
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide
CID 162431878
5-hydroxy-N-methyl-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-2-ynamide
CID 162431826

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide?
The IUPAC name of N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide (CID 162431648) is N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide.
What is the SMILES notation for N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide?
The canonical SMILES for N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide is O=C(C#CCCO)Nc1ccc2ncnc(Nc3ccc(OC4CCCCCCC4)cc3)c2c1.
What is the InChIKey of N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide?
The InChIKey is VGZTXJMVQRFZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-17-7-6-10-26(33)30-21-13-16-25-24(18-21)27(29-19-28-25)31-20-11-14-23(15-12-20)34-22-8-4-2-1-3-5-9-22/h11-16,18-19,22,32H,1-5,7-9,17H2,(H,30,33)(H,28,29,31).
What are the key properties of N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide?
N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide has a molecular weight of 458.56 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide is sourced from PubChem (CID 162431648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).