4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one

C26H25N7O — CID 59325561

IUPAC4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one
SMILESC#Cc1ccc2nc(Nc3cc(CN4CCN(C)C(=O)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H25N7O/c1-4-18-5-6-24-21(9-18)13-27-26(30-24)29-23-11-19(15-33-8-7-31(2)25(34)17-33)10-20(12-23)22-14-28-32(3)16-22/h1,5-6,9-14,16H,7-8,15,17H2,2-3H3,(H,27,29,30)
InChIKeyGUSXIHRLLFOWCS-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.03
Rot. Bonds5

About 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one

4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one (PubChem CID 59325561) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one
PubChem CID59325561
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one
SMILESC#Cc1ccc2nc(Nc3cc(CN4CCN(C)C(=O)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H25N7O/c1-4-18-5-6-24-21(9-18)13-27-26(30-24)29-23-11-19(15-33-8-7-31(2)25(34)17-33)10-20(12-23)22-14-28-32(3)16-22/h1,5-6,9-14,16H,7-8,15,17H2,2-3H3,(H,27,29,30)
InChIKeyGUSXIHRLLFOWCS-UHFFFAOYSA-N
XLogP3.03
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one with MolForge

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Related Compounds

6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325665
2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
CID 59325656
6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 143712472
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
[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
8-fluoro-6-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine
CID 70942900
6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325706
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
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 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one (CID 59325561) is 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one is C#Cc1ccc2nc(Nc3cc(CN4CCN(C)C(=O)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one?
The InChIKey is GUSXIHRLLFOWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-4-18-5-6-24-21(9-18)13-27-26(30-24)29-23-11-19(15-33-8-7-31(2)25(34)17-33)10-20(12-23)22-14-28-32(3)16-22/h1,5-6,9-14,16H,7-8,15,17H2,2-3H3,(H,27,29,30).
What are the key properties of 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one?
4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one has a molecular weight of 451.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 59325561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).