1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

C22H31F3N8O — CID 155270520

IUPAC1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCc1nn([C@@H]2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C22H31F3N8O/c1-15-18(14-33(30-15)16-7-11-31(2)13-16)28-21-27-12-17(22(23,24)25)20(29-21)26-8-5-10-32-9-4-3-6-19(32)34/h12,14,16H,3-11,13H2,1-2H3,(H2,26,27,28,29)/t16-/m1/s1
InChIKeyDFDVKBDJFOYQPG-MRXNPFEDSA-N
MW480.54 g/mol
LogP3.44
Rot. Bonds8

About 1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155270520) has the molecular formula C22H31F3N8O and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
PubChem CID155270520
Molecular FormulaC22H31F3N8O
Molecular Weight480.54 g/mol
Exact Mass480.26
IUPAC Name1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCc1nn([C@@H]2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C22H31F3N8O/c1-15-18(14-33(30-15)16-7-11-31(2)13-16)28-21-27-12-17(22(23,24)25)20(29-21)26-8-5-10-32-9-4-3-6-19(32)34/h12,14,16H,3-11,13H2,1-2H3,(H2,26,27,28,29)/t16-/m1/s1
InChIKeyDFDVKBDJFOYQPG-MRXNPFEDSA-N
XLogP3.44
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155270520) is 1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is Cc1nn([C@@H]2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The InChIKey is DFDVKBDJFOYQPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31F3N8O/c1-15-18(14-33(30-15)16-7-11-31(2)13-16)28-21-27-12-17(22(23,24)25)20(29-21)26-8-5-10-32-9-4-3-6-19(32)34/h12,14,16H,3-11,13H2,1-2H3,(H2,26,27,28,29)/t16-/m1/s1.
What are the key properties of 1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 480.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155270520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).