N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide

C21H20N6OS — CID 45271266

IUPACN-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)N(C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIInChI=1S/C21H20N6OS/c1-13-12-19(26-25-13)23-20-17-6-4-5-7-18(17)22-21(24-20)29-16-10-8-15(9-11-16)27(3)14(2)28/h4-12H,1-3H3,(H2,22,23,24,25,26)
InChIKeyAHFWDQSNXFITEU-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.54
Rot. Bonds5

About N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide

N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide (PubChem CID 45271266) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide
PubChem CID45271266
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC NameN-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)N(C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIInChI=1S/C21H20N6OS/c1-13-12-19(26-25-13)23-20-17-6-4-5-7-18(17)22-21(24-20)29-16-10-8-15(9-11-16)27(3)14(2)28/h4-12H,1-3H3,(H2,22,23,24,25,26)
InChIKeyAHFWDQSNXFITEU-UHFFFAOYSA-N
XLogP4.54
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide (CID 45271266) is N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide is CC(=O)N(C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1.
What is the InChIKey of N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is AHFWDQSNXFITEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-13-12-19(26-25-13)23-20-17-6-4-5-7-18(17)22-21(24-20)29-16-10-8-15(9-11-16)27(3)14(2)28/h4-12H,1-3H3,(H2,22,23,24,25,26).
What are the key properties of N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide?
N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 404.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 45271266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).