tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C30H32F3N7O4 — CID 140784486

IUPACtert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cccc(OC(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H32F3N7O4/c1-29(2,3)44-28(42)39-13-5-7-21(16-39)40-26-23(25(34)36-17-37-26)24(38-40)19-11-9-18(10-12-19)15-35-27(41)20-6-4-8-22(14-20)43-30(31,32)33/h4,6,8-12,14,17,21H,5,7,13,15-16H2,1-3H3,(H,35,41)(H2,34,36,37)/t21-/m1/s1
InChIKeyZNBDLQFBHHTQJP-OAQYLSRUSA-N
MW611.63 g/mol
LogP5.48
Rot. Bonds6

About tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 140784486) has the molecular formula C30H32F3N7O4 and a molecular weight of 611.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID140784486
Molecular FormulaC30H32F3N7O4
Molecular Weight611.63 g/mol
Exact Mass611.25
IUPAC Nametert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cccc(OC(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H32F3N7O4/c1-29(2,3)44-28(42)39-13-5-7-21(16-39)40-26-23(25(34)36-17-37-26)24(38-40)19-11-9-18(10-12-19)15-35-27(41)20-6-4-8-22(14-20)43-30(31,32)33/h4,6,8-12,14,17,21H,5,7,13,15-16H2,1-3H3,(H,35,41)(H2,34,36,37)/t21-/m1/s1
InChIKeyZNBDLQFBHHTQJP-OAQYLSRUSA-N
XLogP5.48
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Pyrazolo[3,4-d]pyrimidine 5
CID 6539956
Tert-butyl 2-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]acetate
CID 124088864
(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
CID 166636029
N-(4-(4-amino-1-(1-benzylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817327
N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817330
N-(4-(4-amino-1-(1-(1-methylpiperidin-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817403
N-(4-(4-amino-1-(1-methylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817416
N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817425
N-(4-(4-amino-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 22346947
(E)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)but-2-en-1-one
CID 24821811
N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide
CID 122419246
N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-methoxybenzamide
CID 122419249

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 140784486) is tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cccc(OC(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ZNBDLQFBHHTQJP-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32F3N7O4/c1-29(2,3)44-28(42)39-13-5-7-21(16-39)40-26-23(25(34)36-17-37-26)24(38-40)19-11-9-18(10-12-19)15-35-27(41)20-6-4-8-22(14-20)43-30(31,32)33/h4,6,8-12,14,17,21H,5,7,13,15-16H2,1-3H3,(H,35,41)(H2,34,36,37)/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 611.63 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140784486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).