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

C25H26F2N6O2S — CID 59611745

IUPAC2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESCc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C25H26F2N6O2S/c1-14-8-21(32-31-14)28-20-10-22(33-12-24(35,13-33)16-4-5-16)30-23(29-20)36-17-6-2-15(3-7-17)9-19(34)18-11-25(18,26)27/h2-3,6-8,10,16,18,35H,4-5,9,11-13H2,1H3,(H2,28,29,30,31,32)
InChIKeySTIDIHNJGDRSQU-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.13
Rot. Bonds9

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

2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone (PubChem CID 59611745) has the molecular formula C25H26F2N6O2S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone.

Molecular Properties

Compound Name2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone
PubChem CID59611745
Molecular FormulaC25H26F2N6O2S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC Name2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESCc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C25H26F2N6O2S/c1-14-8-21(32-31-14)28-20-10-22(33-12-24(35,13-33)16-4-5-16)30-23(29-20)36-17-6-2-15(3-7-17)9-19(34)18-11-25(18,26)27/h2-3,6-8,10,16,18,35H,4-5,9,11-13H2,1H3,(H2,28,29,30,31,32)
InChIKeySTIDIHNJGDRSQU-UHFFFAOYSA-N
XLogP4.13
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The IUPAC name of 2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone (CID 59611745) is 2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone.
What is the SMILES notation for 2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The canonical SMILES for 2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone is Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The InChIKey is STIDIHNJGDRSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2S/c1-14-8-21(32-31-14)28-20-10-22(33-12-24(35,13-33)16-4-5-16)30-23(29-20)36-17-6-2-15(3-7-17)9-19(34)18-11-25(18,26)27/h2-3,6-8,10,16,18,35H,4-5,9,11-13H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone?
2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone has a molecular weight of 512.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone is sourced from PubChem (CID 59611745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).