2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone

C22H16ClF2N5OS — CID 58114395

IUPAC2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone
SMILESCc1cc(Nc2cc(Cl)nc(Sc3ccc(CC(=O)c4c(F)cccc4F)cc3)n2)n[nH]1
InChIInChI=1S/C22H16ClF2N5OS/c1-12-9-20(30-29-12)27-19-11-18(23)26-22(28-19)32-14-7-5-13(6-8-14)10-17(31)21-15(24)3-2-4-16(21)25/h2-9,11H,10H2,1H3,(H2,26,27,28,29,30)
InChIKeyHSMJEHIYKNYYHR-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.76
Rot. Bonds7

About 2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone

2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone (PubChem CID 58114395) has the molecular formula C22H16ClF2N5OS and a molecular weight of 471.92 g/mol. Its IUPAC name is 2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone
PubChem CID58114395
Molecular FormulaC22H16ClF2N5OS
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC Name2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone
SMILESCc1cc(Nc2cc(Cl)nc(Sc3ccc(CC(=O)c4c(F)cccc4F)cc3)n2)n[nH]1
InChIInChI=1S/C22H16ClF2N5OS/c1-12-9-20(30-29-12)27-19-11-18(23)26-22(28-19)32-14-7-5-13(6-8-14)10-17(31)21-15(24)3-2-4-16(21)25/h2-9,11H,10H2,1H3,(H2,26,27,28,29,30)
InChIKeyHSMJEHIYKNYYHR-UHFFFAOYSA-N
XLogP5.76
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone?
The IUPAC name of 2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone (CID 58114395) is 2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone is Cc1cc(Nc2cc(Cl)nc(Sc3ccc(CC(=O)c4c(F)cccc4F)cc3)n2)n[nH]1.
What is the InChIKey of 2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone?
The InChIKey is HSMJEHIYKNYYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5OS/c1-12-9-20(30-29-12)27-19-11-18(23)26-22(28-19)32-14-7-5-13(6-8-14)10-17(31)21-15(24)3-2-4-16(21)25/h2-9,11H,10H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone?
2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone has a molecular weight of 471.92 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58114395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).