(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

C23H26F3N7O3 — CID 156688642

IUPAC(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
SMILESO[C@H]1COC[C@@H]1Nc1nc(N2CC(N3CCOCC3)C2)c2cnn(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C23H26F3N7O3/c24-23(25,26)14-2-1-3-15(8-14)33-21-17(9-27-33)20(29-22(30-21)28-18-12-36-13-19(18)34)32-10-16(11-32)31-4-6-35-7-5-31/h1-3,8-9,16,18-19,34H,4-7,10-13H2,(H,28,29,30)/t18-,19-/m0/s1
InChIKeyFMZHWBLODGXINN-OALUTQOASA-N
MW505.50 g/mol
LogP1.53
Rot. Bonds5

About (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

(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 (PubChem CID 156688642) has the molecular formula C23H26F3N7O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156688642
Molecular FormulaC23H26F3N7O3
Molecular Weight505.50 g/mol
Exact Mass505.20
IUPAC Name(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
SMILESO[C@H]1COC[C@@H]1Nc1nc(N2CC(N3CCOCC3)C2)c2cnn(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C23H26F3N7O3/c24-23(25,26)14-2-1-3-15(8-14)33-21-17(9-27-33)20(29-22(30-21)28-18-12-36-13-19(18)34)32-10-16(11-32)31-4-6-35-7-5-31/h1-3,8-9,16,18-19,34H,4-7,10-13H2,(H,28,29,30)/t18-,19-/m0/s1
InChIKeyFMZHWBLODGXINN-OALUTQOASA-N
XLogP1.53
TPSA100.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine
CID 156716417
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
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
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
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
4-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 8009259
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
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-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46074532
4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 165402850

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@H]1COC[C@@H]1Nc1nc(N2CC(N3CCOCC3)C2)c2cnn(-c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of (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?
The InChIKey is FMZHWBLODGXINN-OALUTQOASA-N. The full InChI is InChI=1S/C23H26F3N7O3/c24-23(25,26)14-2-1-3-15(8-14)33-21-17(9-27-33)20(29-22(30-21)28-18-12-36-13-19(18)34)32-10-16(11-32)31-4-6-35-7-5-31/h1-3,8-9,16,18-19,34H,4-7,10-13H2,(H,28,29,30)/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.50 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156688642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).