4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine

C24H29F3N8O2S — CID 156716457

IUPAC4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)N1CC(Nc2nc(N3CCC(C4(N)CC4)CC3)c3cnn(-c4cccc(C(F)(F)F)c4)c3n2)C1
InChIInChI=1S/C24H29F3N8O2S/c1-38(36,37)34-13-17(14-34)30-22-31-20(33-9-5-15(6-10-33)23(28)7-8-23)19-12-29-35(21(19)32-22)18-4-2-3-16(11-18)24(25,26)27/h2-4,11-12,15,17H,5-10,13-14,28H2,1H3,(H,30,31,32)
InChIKeyDIEKRJLHEDFFST-UHFFFAOYSA-N
MW550.61 g/mol
LogP2.60
Rot. Bonds6

About 4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine

4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 156716457) has the molecular formula C24H29F3N8O2S and a molecular weight of 550.61 g/mol. Its IUPAC name is 4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID156716457
Molecular FormulaC24H29F3N8O2S
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)N1CC(Nc2nc(N3CCC(C4(N)CC4)CC3)c3cnn(-c4cccc(C(F)(F)F)c4)c3n2)C1
InChIInChI=1S/C24H29F3N8O2S/c1-38(36,37)34-13-17(14-34)30-22-31-20(33-9-5-15(6-10-33)23(28)7-8-23)19-12-29-35(21(19)32-22)18-4-2-3-16(11-18)24(25,26)27/h2-4,11-12,15,17H,5-10,13-14,28H2,1H3,(H,30,31,32)
InChIKeyDIEKRJLHEDFFST-UHFFFAOYSA-N
XLogP2.60
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol
CID 156716452
1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol
CID 156688623
2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
CID 156688644
tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate
CID 156688621
3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one
CID 163438885
(3R,4S)-4-[[4-(3-morpholin-4-ylazetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]oxolan-3-ol
CID 156688642
4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide
CID 156716422
1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 156716455
(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine
CID 156716417
N-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]pyrimidin-2-amine
CID 121187648
5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133301471
4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46074532

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine (CID 156716457) is 4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine is CS(=O)(=O)N1CC(Nc2nc(N3CCC(C4(N)CC4)CC3)c3cnn(-c4cccc(C(F)(F)F)c4)c3n2)C1.
What is the InChIKey of 4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is DIEKRJLHEDFFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O2S/c1-38(36,37)34-13-17(14-34)30-22-31-20(33-9-5-15(6-10-33)23(28)7-8-23)19-12-29-35(21(19)32-22)18-4-2-3-16(11-18)24(25,26)27/h2-4,11-12,15,17H,5-10,13-14,28H2,1H3,(H,30,31,32).
What are the key properties of 4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine?
4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 550.61 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 156716457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).