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

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Related Compounds

Tozasertib
CID 5494449
N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 10094689
N-(4-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide
CID 10112611
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-phenylpyrimidin-2-ylthio)phenyl)propionamide
CID 10113529
N-(5-methyl-1H-pyrazol-3-yl)-2-(naphthalen-2-ylthio)quinazolin-4-amine
CID 10134576
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)propionamide
CID 10179373
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)cyclopropanecarboxamide
CID 10180161
N-(4-(4-(4-ethylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10322308
N-(4-(4-(4-cyclopropylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10412796
N-(4-(4-(4-tert-butylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10435854
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)acetamide
CID 3243974
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)-N-(4-fluorophenyl)acetamide
CID 4189771

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).