N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide

C27H28F3N7O2 — CID 118579024

IUPACN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc(C(=O)NCc2ccc(-c3nn([C@@H]4CCCNC4)c4ncnc(N)c34)cc2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N7O2/c1-2-39-21-10-9-18(12-20(21)27(28,29)30)26(38)33-13-16-5-7-17(8-6-16)23-22-24(31)34-15-35-25(22)37(36-23)19-4-3-11-32-14-19/h5-10,12,15,19,32H,2-4,11,13-14H2,1H3,(H,33,38)(H2,31,34,35)/t19-/m1/s1
InChIKeyINWAVTLBWAFTFE-LJQANCHMSA-N
MW539.56 g/mol
LogP4.35
Rot. Bonds7

About N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide (PubChem CID 118579024) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
PubChem CID118579024
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC NameN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc(C(=O)NCc2ccc(-c3nn([C@@H]4CCCNC4)c4ncnc(N)c34)cc2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N7O2/c1-2-39-21-10-9-18(12-20(21)27(28,29)30)26(38)33-13-16-5-7-17(8-6-16)23-22-24(31)34-15-35-25(22)37(36-23)19-4-3-11-32-14-19/h5-10,12,15,19,32H,2-4,11,13-14H2,1H3,(H,33,38)(H2,31,34,35)/t19-/m1/s1
InChIKeyINWAVTLBWAFTFE-LJQANCHMSA-N
XLogP4.35
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 118579177
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 118579240
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 118579148
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzamide
CID 118579328
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-ethoxybenzamide
CID 126717887
N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118579141
N-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514022
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide
CID 147791738
3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 164865245
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-6-(trifluoromethyl)benzamide
CID 138508332

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide (CID 118579024) is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide is CCOc1ccc(C(=O)NCc2ccc(-c3nn([C@@H]4CCCNC4)c4ncnc(N)c34)cc2)cc1C(F)(F)F.
What is the InChIKey of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?
The InChIKey is INWAVTLBWAFTFE-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-2-39-21-10-9-18(12-20(21)27(28,29)30)26(38)33-13-16-5-7-17(8-6-16)23-22-24(31)34-15-35-25(22)37(36-23)19-4-3-11-32-14-19/h5-10,12,15,19,32H,2-4,11,13-14H2,1H3,(H,33,38)(H2,31,34,35)/t19-/m1/s1.
What are the key properties of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide has a molecular weight of 539.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118579024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).