3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one

C22H26F3N7O — CID 138613548

IUPAC3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1nc(N)ccc1-c1[nH]nc2nc(N3CCC4(CC[C@H](C(F)(F)F)C4)CC3)n(C)c(=O)c12
InChIInChI=1S/C22H26F3N7O/c1-12-14(3-4-15(26)27-12)17-16-18(30-29-17)28-20(31(2)19(16)33)32-9-7-21(8-10-32)6-5-13(11-21)22(23,24)25/h3-4,13H,5-11H2,1-2H3,(H2,26,27)(H,29,30)/t13-/m0/s1
InChIKeyNLXYTKLGYDZWMU-ZDUSSCGKSA-N
MW461.49 g/mol
LogP3.56
Rot. Bonds2

About 3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one

3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138613548) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is 3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138613548
Molecular FormulaC22H26F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1nc(N)ccc1-c1[nH]nc2nc(N3CCC4(CC[C@H](C(F)(F)F)C4)CC3)n(C)c(=O)c12
InChIInChI=1S/C22H26F3N7O/c1-12-14(3-4-15(26)27-12)17-16-18(30-29-17)28-20(31(2)19(16)33)32-9-7-21(8-10-32)6-5-13(11-21)22(23,24)25/h3-4,13H,5-11H2,1-2H3,(H2,26,27)(H,29,30)/t13-/m0/s1
InChIKeyNLXYTKLGYDZWMU-ZDUSSCGKSA-N
XLogP3.56
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138613548) is 3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cc1nc(N)ccc1-c1[nH]nc2nc(N3CCC4(CC[C@H](C(F)(F)F)C4)CC3)n(C)c(=O)c12.
What is the InChIKey of 3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is NLXYTKLGYDZWMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26F3N7O/c1-12-14(3-4-15(26)27-12)17-16-18(30-29-17)28-20(31(2)19(16)33)32-9-7-21(8-10-32)6-5-13(11-21)22(23,24)25/h3-4,13H,5-11H2,1-2H3,(H2,26,27)(H,29,30)/t13-/m0/s1.
What are the key properties of 3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 461.49 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138613548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).