6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine

C26H18N4O — CID 169222963

IUPAC6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine
SMILESC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc5cccnc45)c(C)c3)c2c1
InChIInChI=1S/C26H18N4O/c1-3-18-9-11-22-21(15-18)26(29-16-28-22)30-20-10-12-23(17(2)14-20)31-24-8-4-6-19-7-5-13-27-25(19)24/h1,4-16H,2H3,(H,28,29,30)
InChIKeyJNXPOJMTEXKVHW-UHFFFAOYSA-N
MW402.46 g/mol
LogP6.00
Rot. Bonds4

About 6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine

6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine (PubChem CID 169222963) has the molecular formula C26H18N4O and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine
PubChem CID169222963
Molecular FormulaC26H18N4O
Molecular Weight402.46 g/mol
Exact Mass402.15
IUPAC Name6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine
SMILESC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc5cccnc45)c(C)c3)c2c1
InChIInChI=1S/C26H18N4O/c1-3-18-9-11-22-21(15-18)26(29-16-28-22)30-20-10-12-23(17(2)14-20)31-24-8-4-6-19-7-5-13-27-25(19)24/h1,4-16H,2H3,(H,28,29,30)
InChIKeyJNXPOJMTEXKVHW-UHFFFAOYSA-N
XLogP6.00
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methyl-4-quinolin-8-yloxyphenyl)-6-(4-morpholin-4-ylbutoxy)quinazolin-4-amine
CID 169222949
6,7-bis(2-methoxyethoxy)-N-(3-methoxy-4-quinolin-8-yloxyphenyl)quinazolin-4-amine
CID 162788069
2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol
CID 22484359
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
6-[3-(2-methoxyethoxy)prop-1-ynyl]-N-(3-methyl-4-pyridin-3-yloxyphenyl)quinazolin-4-amine
CID 22484384
N-(3-methyl-4-pyridin-3-yloxyphenyl)-6-(2-piperidin-4-ylethynyl)quinazolin-4-amine
CID 10160134
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
N-[3-methyl-4-(2-methylpyrimidin-5-yl)oxyphenyl]quinazolin-4-amine
CID 141045085
2-ethoxy-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide
CID 22484292
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride
CID 66623307
N-(4-isoquinolin-5-yloxy-3-methylphenyl)-6-(2-morpholin-4-ylethoxy)quinazolin-4-amine
CID 169223003

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine (CID 169222963) is 6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine is C#Cc1ccc2ncnc(Nc3ccc(Oc4cccc5cccnc45)c(C)c3)c2c1.
What is the InChIKey of 6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine?
The InChIKey is JNXPOJMTEXKVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O/c1-3-18-9-11-22-21(15-18)26(29-16-28-22)30-20-10-12-23(17(2)14-20)31-24-8-4-6-19-7-5-13-27-25(19)24/h1,4-16H,2H3,(H,28,29,30).
What are the key properties of 6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine?
6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine has a molecular weight of 402.46 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-(3-methyl-4-quinolin-8-yloxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 169222963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).