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

C21H21F3N6OS — CID 59611741

IUPAC1-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C21H21F3N6OS/c1-13-9-18(29-28-13)25-17-11-19(30-7-2-8-30)27-20(26-17)32-16-5-3-14(4-6-16)10-15(31)12-21(22,23)24/h3-6,9,11H,2,7-8,10,12H2,1H3,(H2,25,26,27,28,29)
InChIKeyPMZXGIXOKPIAOW-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.68
Rot. Bonds8

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

1-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 59611741) has the molecular formula C21H21F3N6OS and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
PubChem CID59611741
Molecular FormulaC21H21F3N6OS
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC Name1-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C21H21F3N6OS/c1-13-9-18(29-28-13)25-17-11-19(30-7-2-8-30)27-20(26-17)32-16-5-3-14(4-6-16)10-15(31)12-21(22,23)24/h3-6,9,11H,2,7-8,10,12H2,1H3,(H2,25,26,27,28,29)
InChIKeyPMZXGIXOKPIAOW-UHFFFAOYSA-N
XLogP4.68
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(azetidin-1-yl)-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-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (CID 59611741) is 1-[4-[4-(azetidin-1-yl)-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-(azetidin-1-yl)-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-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 1-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The InChIKey is PMZXGIXOKPIAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6OS/c1-13-9-18(29-28-13)25-17-11-19(30-7-2-8-30)27-20(26-17)32-16-5-3-14(4-6-16)10-15(31)12-21(22,23)24/h3-6,9,11H,2,7-8,10,12H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 1-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
1-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 462.50 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 59611741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).