8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

C17H23N7O — CID 166632362

IUPAC8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILES[2H]C([2H])([2H])n1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cn1
InChIInChI=1S/C17H23N7O/c1-12-9-19-16(21-13-10-20-23(2)11-13)22-14(12)24-7-4-17(5-8-24)3-6-18-15(17)25/h9-11H,3-8H2,1-2H3,(H,18,25)(H,19,21,22)/i2D3
InChIKeyDPSAEIZXTBZMML-BMSJAHLVSA-N
MW344.44 g/mol
LogP1.37
Rot. Bonds4

About 8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 166632362) has the molecular formula C17H23N7O and a molecular weight of 344.44 g/mol. Its IUPAC name is 8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID166632362
Molecular FormulaC17H23N7O
Molecular Weight344.44 g/mol
Exact Mass344.22
IUPAC Name8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILES[2H]C([2H])([2H])n1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cn1
InChIInChI=1S/C17H23N7O/c1-12-9-19-16(21-13-10-20-23(2)11-13)22-14(12)24-7-4-17(5-8-24)3-6-18-15(17)25/h9-11H,3-8H2,1-2H3,(H,18,25)(H,19,21,22)/i2D3
InChIKeyDPSAEIZXTBZMML-BMSJAHLVSA-N
XLogP1.37
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 166632362) is 8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is [2H]C([2H])([2H])n1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cn1.
What is the InChIKey of 8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is DPSAEIZXTBZMML-BMSJAHLVSA-N. The full InChI is InChI=1S/C17H23N7O/c1-12-9-19-16(21-13-10-20-23(2)11-13)22-14(12)24-7-4-17(5-8-24)3-6-18-15(17)25/h9-11H,3-8H2,1-2H3,(H,18,25)(H,19,21,22)/i2D3.
What are the key properties of 8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 344.44 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 166632362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).