6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine

C26H26N6O — CID 59325665

IUPAC6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(CN4CCOC(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H26N6O/c1-4-19-5-6-25-22(9-19)13-27-26(30-25)29-24-11-20(16-32-7-8-33-18(2)15-32)10-21(12-24)23-14-28-31(3)17-23/h1,5-6,9-14,17-18H,7-8,15-16H2,2-3H3,(H,27,29,30)
InChIKeyAECJDDZDDVKZFZ-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.98
Rot. Bonds5

About 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine

6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine (PubChem CID 59325665) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
PubChem CID59325665
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(CN4CCOC(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H26N6O/c1-4-19-5-6-25-22(9-19)13-27-26(30-25)29-24-11-20(16-32-7-8-33-18(2)15-32)10-21(12-24)23-14-28-31(3)17-23/h1,5-6,9-14,17-18H,7-8,15-16H2,2-3H3,(H,27,29,30)
InChIKeyAECJDDZDDVKZFZ-UHFFFAOYSA-N
XLogP3.98
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine with MolForge

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Related Compounds

4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one
CID 59325561
2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
CID 59325656
6-chloro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
CID 59325650
N-[3-(2-amino-4-pyridinyl)-5-(morpholin-4-ylmethyl)phenyl]-6-ethynylquinazolin-2-amine
CID 59325506
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
[1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid
CID 87535942
2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 143913303
2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetic acid;2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
CID 161496906
8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine
CID 70942900
2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
CID 163615966
6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325706

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine (CID 59325665) is 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine is C#Cc1ccc2nc(Nc3cc(CN4CCOC(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The InChIKey is AECJDDZDDVKZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-4-19-5-6-25-22(9-19)13-27-26(30-25)29-24-11-20(16-32-7-8-33-18(2)15-32)10-21(12-24)23-14-28-31(3)17-23/h1,5-6,9-14,17-18H,7-8,15-16H2,2-3H3,(H,27,29,30).
What are the key properties of 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine has a molecular weight of 438.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 59325665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).