1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

C20H29F3N8O — CID 155270048

IUPAC1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCN(C)CCn1cc(Nc2ncc(C(F)(F)F)c(NCCCN3CCCCC3=O)n2)cn1
InChIInChI=1S/C20H29F3N8O/c1-29(2)10-11-31-14-15(12-26-31)27-19-25-13-16(20(21,22)23)18(28-19)24-7-5-9-30-8-4-3-6-17(30)32/h12-14H,3-11H2,1-2H3,(H2,24,25,27,28)
InChIKeyQCSTUXNUWJWTDO-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.81
Rot. Bonds10

About 1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155270048) has the molecular formula C20H29F3N8O and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
PubChem CID155270048
Molecular FormulaC20H29F3N8O
Molecular Weight454.50 g/mol
Exact Mass454.24
IUPAC Name1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCN(C)CCn1cc(Nc2ncc(C(F)(F)F)c(NCCCN3CCCCC3=O)n2)cn1
InChIInChI=1S/C20H29F3N8O/c1-29(2)10-11-31-14-15(12-26-31)27-19-25-13-16(20(21,22)23)18(28-19)24-7-5-9-30-8-4-3-6-17(30)32/h12-14H,3-11H2,1-2H3,(H2,24,25,27,28)
InChIKeyQCSTUXNUWJWTDO-UHFFFAOYSA-N
XLogP2.81
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Brepocitinib
CID 118878093
Jak1/tyk2-IN-1
CID 118878262
N-[3-[[5-cyclopropyl-2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225272
US9663526, Example 94
CID 118878190
US9663526, Example 95
CID 118878248
((S)-2,2-difluorocyclopropyl)(3-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 135087198
N-hydroxy-7-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
CID 141728874
Jak1/tyk2-IN-4
CID 162351808
8-[5-Methyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351819
Jak1/tyk2-IN-3
CID 162351826
3-Cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 127045965
[(1S)-2,2-difluorocyclopropyl]-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155520341

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155270048) is 1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is CN(C)CCn1cc(Nc2ncc(C(F)(F)F)c(NCCCN3CCCCC3=O)n2)cn1.
What is the InChIKey of 1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The InChIKey is QCSTUXNUWJWTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N8O/c1-29(2)10-11-31-14-15(12-26-31)27-19-25-13-16(20(21,22)23)18(28-19)24-7-5-9-30-8-4-3-6-17(30)32/h12-14H,3-11H2,1-2H3,(H2,24,25,27,28).
What are the key properties of 1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 454.50 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155270048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).