N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide

C22H20N6OS — CID 10273410

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H20N6OS/c1-14-12-21(28-27-14)25-20-13-19(16-6-4-3-5-7-16)24-22(26-20)30-18-10-8-17(9-11-18)23-15(2)29/h3-13H,1-2H3,(H,23,29)(H2,24,25,26,27,28)
InChIKeyZUOHNZIRNKHHJE-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.03
Rot. Bonds6

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 10273410) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide
PubChem CID10273410
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H20N6OS/c1-14-12-21(28-27-14)25-20-13-19(16-6-4-3-5-7-16)24-22(26-20)30-18-10-8-17(9-11-18)23-15(2)29/h3-13H,1-2H3,(H,23,29)(H2,24,25,26,27,28)
InChIKeyZUOHNZIRNKHHJE-UHFFFAOYSA-N
XLogP5.03
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Tozasertib
CID 5494449
N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(phenylsulfanyl)pyrimidin-4-amine
CID 138376543
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
N-methyl-N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide
CID 45271266

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide (CID 10273410) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is ZUOHNZIRNKHHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-14-12-21(28-27-14)25-20-13-19(16-6-4-3-5-7-16)24-22(26-20)30-18-10-8-17(9-11-18)23-15(2)29/h3-13H,1-2H3,(H,23,29)(H2,24,25,26,27,28).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 416.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 10273410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).