1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol

C22H25F3N6O3S — CID 156688623

IUPAC1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol
SMILESCS(=O)(=O)C1CC(Nc2nc(N3CCC(O)CC3)c3cnn(-c4cccc(C(F)(F)F)c4)c3n2)C1
InChIInChI=1S/C22H25F3N6O3S/c1-35(33,34)17-10-14(11-17)27-21-28-19(30-7-5-16(32)6-8-30)18-12-26-31(20(18)29-21)15-4-2-3-13(9-15)22(23,24)25/h2-4,9,12,14,16-17,32H,5-8,10-11H2,1H3,(H,27,28,29)
InChIKeyAQAKGBKRBQZWLN-UHFFFAOYSA-N
MW510.54 g/mol
LogP2.78
Rot. Bonds5

About 1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol

1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 156688623) has the molecular formula C22H25F3N6O3S and a molecular weight of 510.54 g/mol. Its IUPAC name is 1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol
PubChem CID156688623
Molecular FormulaC22H25F3N6O3S
Molecular Weight510.54 g/mol
Exact Mass510.17
IUPAC Name1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol
SMILESCS(=O)(=O)C1CC(Nc2nc(N3CCC(O)CC3)c3cnn(-c4cccc(C(F)(F)F)c4)c3n2)C1
InChIInChI=1S/C22H25F3N6O3S/c1-35(33,34)17-10-14(11-17)27-21-28-19(30-7-5-16(32)6-8-30)18-12-26-31(20(18)29-21)15-4-2-3-13(9-15)22(23,24)25/h2-4,9,12,14,16-17,32H,5-8,10-11H2,1H3,(H,27,28,29)
InChIKeyAQAKGBKRBQZWLN-UHFFFAOYSA-N
XLogP2.78
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.78
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
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
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
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
(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
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
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
4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol
CID 20743435
4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46074532
(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine
CID 156716417
5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133301471

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol (CID 156688623) is 1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol is CS(=O)(=O)C1CC(Nc2nc(N3CCC(O)CC3)c3cnn(-c4cccc(C(F)(F)F)c4)c3n2)C1.
What is the InChIKey of 1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is AQAKGBKRBQZWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3S/c1-35(33,34)17-10-14(11-17)27-21-28-19(30-7-5-16(32)6-8-30)18-12-26-31(20(18)29-21)15-4-2-3-13(9-15)22(23,24)25/h2-4,9,12,14,16-17,32H,5-8,10-11H2,1H3,(H,27,28,29).
What are the key properties of 1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol?
1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 510.54 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 156688623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).