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

C25H22F2N6OS — CID 59611735

IUPAC2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4ccc(F)cc4F)cc3)n2)n[nH]1
InChIInChI=1S/C25H22F2N6OS/c1-15-11-23(32-31-15)28-22-14-24(33-9-2-10-33)30-25(29-22)35-18-6-3-16(4-7-18)12-21(34)19-8-5-17(26)13-20(19)27/h3-8,11,13-14H,2,9-10,12H2,1H3,(H2,28,29,30,31,32)
InChIKeyDLVJWEDNHZUGPL-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.32
Rot. Bonds8

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

2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone (PubChem CID 59611735) has the molecular formula C25H22F2N6OS and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone
PubChem CID59611735
Molecular FormulaC25H22F2N6OS
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4ccc(F)cc4F)cc3)n2)n[nH]1
InChIInChI=1S/C25H22F2N6OS/c1-15-11-23(32-31-15)28-22-14-24(33-9-2-10-33)30-25(29-22)35-18-6-3-16(4-7-18)12-21(34)19-8-5-17(26)13-20(19)27/h3-8,11,13-14H,2,9-10,12H2,1H3,(H2,28,29,30,31,32)
InChIKeyDLVJWEDNHZUGPL-UHFFFAOYSA-N
XLogP5.32
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone?
The IUPAC name of 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone (CID 59611735) is 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4ccc(F)cc4F)cc3)n2)n[nH]1.
What is the InChIKey of 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone?
The InChIKey is DLVJWEDNHZUGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6OS/c1-15-11-23(32-31-15)28-22-14-24(33-9-2-10-33)30-25(29-22)35-18-6-3-16(4-7-18)12-21(34)19-8-5-17(26)13-20(19)27/h3-8,11,13-14H,2,9-10,12H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone?
2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone has a molecular weight of 492.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 59611735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).