N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide

C26H23N5O2 — CID 162431399

IUPACN-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)N(C)c1ccc2ncnc(Nc3ccc(Cc4ccn(C)c(=O)c4)cc3)c2c1
InChIInChI=1S/C26H23N5O2/c1-4-5-24(32)31(3)21-10-11-23-22(16-21)26(28-17-27-23)29-20-8-6-18(7-9-20)14-19-12-13-30(2)25(33)15-19/h6-13,15-17H,14H2,1-3H3,(H,27,28,29)
InChIKeyFSEPSEACDBAHDV-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.65
Rot. Bonds5

About N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide

N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide (PubChem CID 162431399) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide
PubChem CID162431399
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC NameN-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)N(C)c1ccc2ncnc(Nc3ccc(Cc4ccn(C)c(=O)c4)cc3)c2c1
InChIInChI=1S/C26H23N5O2/c1-4-5-24(32)31(3)21-10-11-23-22(16-21)26(28-17-27-23)29-20-8-6-18(7-9-20)14-19-12-13-30(2)25(33)15-19/h6-13,15-17H,14H2,1-3H3,(H,27,28,29)
InChIKeyFSEPSEACDBAHDV-UHFFFAOYSA-N
XLogP3.65
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide?
The IUPAC name of N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide (CID 162431399) is N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide.
What is the SMILES notation for N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide?
The canonical SMILES for N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide is CC#CC(=O)N(C)c1ccc2ncnc(Nc3ccc(Cc4ccn(C)c(=O)c4)cc3)c2c1.
What is the InChIKey of N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide?
The InChIKey is FSEPSEACDBAHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-4-5-24(32)31(3)21-10-11-23-22(16-21)26(28-17-27-23)29-20-8-6-18(7-9-20)14-19-12-13-30(2)25(33)15-19/h6-13,15-17H,14H2,1-3H3,(H,27,28,29).
What are the key properties of N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide?
N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide has a molecular weight of 437.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide is sourced from PubChem (CID 162431399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).