6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine

C25H24N6O2 — CID 59325501

IUPAC6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESC#Cc1cc(OC)c2nc(Nc3cc(OC4CN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C25H24N6O2/c1-5-16-6-18-11-26-25(29-24(18)23(7-16)32-4)28-20-8-17(19-12-27-31(3)13-19)9-21(10-20)33-22-14-30(2)15-22/h1,6-13,22H,14-15H2,2-4H3,(H,26,28,29)
InChIKeyGRFPZIKHIRIHIV-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.46
Rot. Bonds6

About 6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine

6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine (PubChem CID 59325501) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
PubChem CID59325501
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESC#Cc1cc(OC)c2nc(Nc3cc(OC4CN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C25H24N6O2/c1-5-16-6-18-11-26-25(29-24(18)23(7-16)32-4)28-20-8-17(19-12-27-31(3)13-19)9-21(10-20)33-22-14-30(2)15-22/h1,6-13,22H,14-15H2,2-4H3,(H,26,28,29)
InChIKeyGRFPZIKHIRIHIV-UHFFFAOYSA-N
XLogP3.46
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325261
6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine
CID 59325284
2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 59325377
6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325361
6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325523
6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 143712472
3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol
CID 143913385
2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
CID 59325656
[1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid
CID 87535942
6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325665
2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 143913303
2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
CID 163615966

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine (CID 59325501) is 6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine is C#Cc1cc(OC)c2nc(Nc3cc(OC4CN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The InChIKey is GRFPZIKHIRIHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-5-16-6-18-11-26-25(29-24(18)23(7-16)32-4)28-20-8-17(19-12-27-31(3)13-19)9-21(10-20)33-22-14-30(2)15-22/h1,6-13,22H,14-15H2,2-4H3,(H,26,28,29).
What are the key properties of 6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine has a molecular weight of 440.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 59325501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).