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

C18H15ClF3N5OS — CID 58493662

IUPAC1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
SMILESCc1cc(Nc2cc(Cl)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C18H15ClF3N5OS/c1-10-6-16(27-26-10)24-15-8-14(19)23-17(25-15)29-13-4-2-11(3-5-13)7-12(28)9-18(20,21)22/h2-6,8H,7,9H2,1H3,(H2,23,24,25,26,27)
InChIKeyZDGFZZHOCHNIBZ-UHFFFAOYSA-N
MW441.87 g/mol
LogP5.12
Rot. Bonds7

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

1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58493662) has the molecular formula C18H15ClF3N5OS and a molecular weight of 441.87 g/mol. Its IUPAC name is 1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
PubChem CID58493662
Molecular FormulaC18H15ClF3N5OS
Molecular Weight441.87 g/mol
Exact Mass441.06
IUPAC Name1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
SMILESCc1cc(Nc2cc(Cl)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C18H15ClF3N5OS/c1-10-6-16(27-26-10)24-15-8-14(19)23-17(25-15)29-13-4-2-11(3-5-13)7-12(28)9-18(20,21)22/h2-6,8H,7,9H2,1H3,(H2,23,24,25,26,27)
InChIKeyZDGFZZHOCHNIBZ-UHFFFAOYSA-N
XLogP5.12
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (CID 58493662) is 1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is Cc1cc(Nc2cc(Cl)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The InChIKey is ZDGFZZHOCHNIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5OS/c1-10-6-16(27-26-10)24-15-8-14(19)23-17(25-15)29-13-4-2-11(3-5-13)7-12(28)9-18(20,21)22/h2-6,8H,7,9H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 441.87 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58493662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).