tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate

C30H34F3N7O2 — CID 158979347

IUPACtert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(Nc2ncc3c(-c4ccnc(CCc5cccc(C(F)(F)F)c5)n4)[nH]nc3n2)CC1
InChIInChI=1S/C30H34F3N7O2/c1-29(2,3)42-25(41)16-19-7-10-21(11-8-19)36-28-35-17-22-26(39-40-27(22)38-28)23-13-14-34-24(37-23)12-9-18-5-4-6-20(15-18)30(31,32)33/h4-6,13-15,17,19,21H,7-12,16H2,1-3H3,(H2,35,36,38,39,40)
InChIKeyJOUIFHSNUNCPOR-UHFFFAOYSA-N
MW581.64 g/mol
LogP6.32
Rot. Bonds8

About tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate

tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate (PubChem CID 158979347) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate
PubChem CID158979347
Molecular FormulaC30H34F3N7O2
Molecular Weight581.64 g/mol
Exact Mass581.27
IUPAC Nametert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(Nc2ncc3c(-c4ccnc(CCc5cccc(C(F)(F)F)c5)n4)[nH]nc3n2)CC1
InChIInChI=1S/C30H34F3N7O2/c1-29(2,3)42-25(41)16-19-7-10-21(11-8-19)36-28-35-17-22-26(39-40-27(22)38-28)23-13-14-34-24(37-23)12-9-18-5-4-6-20(15-18)30(31,32)33/h4-6,13-15,17,19,21H,7-12,16H2,1-3H3,(H2,35,36,38,39,40)
InChIKeyJOUIFHSNUNCPOR-UHFFFAOYSA-N
XLogP6.32
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385622
Tert-butyl 2-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetate
CID 124088876
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
CID 155565416
2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
CID 162649049
2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162649657
2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
CID 162659163
2-(2,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162661845
(1R,2S,4R,5S,6S,7S)-7-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid
CID 130298863
2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162654046
2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162672017
Onradivir
CID 138746841
2-(2,4-difluorophenyl)-1-[(3R)-3-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
CID 162645289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate (CID 158979347) is tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCC(Nc2ncc3c(-c4ccnc(CCc5cccc(C(F)(F)F)c5)n4)[nH]nc3n2)CC1.
What is the InChIKey of tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate?
The InChIKey is JOUIFHSNUNCPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-29(2,3)42-25(41)16-19-7-10-21(11-8-19)36-28-35-17-22-26(39-40-27(22)38-28)23-13-14-34-24(37-23)12-9-18-5-4-6-20(15-18)30(31,32)33/h4-6,13-15,17,19,21H,7-12,16H2,1-3H3,(H2,35,36,38,39,40).
What are the key properties of tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate?
tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 581.64 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 158979347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).