4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one

C24H33F3N8O2 — CID 155270080

IUPAC4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
SMILESCc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCC2=O)n1
InChIInChI=1S/C24H33F3N8O2/c1-15-20(13-35(32-15)18-10-16-4-5-17(11-18)33(16)2)30-23-29-12-19(24(25,26)27)22(31-23)28-6-3-7-34-8-9-37-14-21(34)36/h12-13,16-18H,3-11,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyZNTJRZGSDNQHSN-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.20
Rot. Bonds8

About 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one

4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one (PubChem CID 155270080) has the molecular formula C24H33F3N8O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
PubChem CID155270080
Molecular FormulaC24H33F3N8O2
Molecular Weight522.58 g/mol
Exact Mass522.27
IUPAC Name4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
SMILESCc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCC2=O)n1
InChIInChI=1S/C24H33F3N8O2/c1-15-20(13-35(32-15)18-10-16-4-5-17(11-18)33(16)2)30-23-29-12-19(24(25,26)27)22(31-23)28-6-3-7-34-8-9-37-14-21(34)36/h12-13,16-18H,3-11,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyZNTJRZGSDNQHSN-UHFFFAOYSA-N
XLogP3.20
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The IUPAC name of 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one (CID 155270080) is 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The canonical SMILES for 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one is Cc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCC2=O)n1.
What is the InChIKey of 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The InChIKey is ZNTJRZGSDNQHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N8O2/c1-15-20(13-35(32-15)18-10-16-4-5-17(11-18)33(16)2)30-23-29-12-19(24(25,26)27)22(31-23)28-6-3-7-34-8-9-37-14-21(34)36/h12-13,16-18H,3-11,14H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one has a molecular weight of 522.58 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one is sourced from PubChem (CID 155270080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).