3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

C116H107F13N24O9 — CID 158766257

IUPAC3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4c(C)cccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(OC(F)(F)F)ccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(C(F)(F)F)cc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H26F4N6O3.2C29H26F4N6O2.C29H29FN6O2/c1-2-24(41)38-13-3-4-19(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)21-14-20(10-11-22(21)30)42-29(31,32)33;1-2-23(41)38-14-4-5-19(15-38)39-28-24(27(34)35-16-36-28)26(37-39)18-11-8-17(9-12-18)10-13-22(40)20-6-3-7-21(25(20)30)29(31,32)33;1-2-24(41)38-13-3-4-20(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)21-11-10-19(14-22(21)30)29(31,32)33;1-3-24(38)35-15-5-7-21(16-35)36-29-26(28(31)32-17-33-29)27(34-36)20-12-9-19(10-13-20)11-14-23(37)25-18(2)6-4-8-22(25)30/h2,5-6,8-11,14,16,19H,1,3-4,7,12-13,15H2,(H2,34,35,36);2-3,6-9,11-12,16,19H,1,4-5,10,13-15H2,(H2,34,35,36);2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,34,35,36);3-4,6,8-10,12-13,17,21H,1,5,7,11,14-16H2,2H3,(H2,31,32,33)/t2*19-;20-;21-/m1111/s1
InChIKeyIPHKDGNJXOOTII-PCFIUTRPSA-N
MW2228.26 g/mol
LogP20.76
Rot. Bonds29

About 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 158766257) has the molecular formula C116H107F13N24O9 and a molecular weight of 2228.26 g/mol. Its IUPAC name is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID158766257
Molecular FormulaC116H107F13N24O9
Molecular Weight2228.26 g/mol
Exact Mass2226.84
IUPAC Name3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4c(C)cccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(OC(F)(F)F)ccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(C(F)(F)F)cc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H26F4N6O3.2C29H26F4N6O2.C29H29FN6O2/c1-2-24(41)38-13-3-4-19(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)21-14-20(10-11-22(21)30)42-29(31,32)33;1-2-23(41)38-14-4-5-19(15-38)39-28-24(27(34)35-16-36-28)26(37-39)18-11-8-17(9-12-18)10-13-22(40)20-6-3-7-21(25(20)30)29(31,32)33;1-2-24(41)38-13-3-4-20(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)21-11-10-19(14-22(21)30)29(31,32)33;1-3-24(38)35-15-5-7-21(16-35)36-29-26(28(31)32-17-33-29)27(34-36)20-12-9-19(10-13-20)11-14-23(37)25-18(2)6-4-8-22(25)30/h2,5-6,8-11,14,16,19H,1,3-4,7,12-13,15H2,(H2,34,35,36);2-3,6-9,11-12,16,19H,1,4-5,10,13-15H2,(H2,34,35,36);2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,34,35,36);3-4,6,8-10,12-13,17,21H,1,5,7,11,14-16H2,2H3,(H2,31,32,33)/t2*19-;20-;21-/m1111/s1
InChIKeyIPHKDGNJXOOTII-PCFIUTRPSA-N
XLogP20.76
TPSA437.23 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002228.26
LogP ≤ 520.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one with MolForge

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Related Compounds

3-[4-[4-Amino-1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 69969295
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90952395
3-[4-[4-Amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 91290761
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91294736
3-[4-[4-Amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 91411994
7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91509718
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
CID 118579008
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
CID 118579009
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide
CID 118584174
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide
CID 118584324
N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide
CID 134551064
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (CID 158766257) is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4c(C)cccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(OC(F)(F)F)ccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(C(F)(F)F)cc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4F)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is IPHKDGNJXOOTII-PCFIUTRPSA-N. The full InChI is InChI=1S/C29H26F4N6O3.2C29H26F4N6O2.C29H29FN6O2/c1-2-24(41)38-13-3-4-19(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)21-14-20(10-11-22(21)30)42-29(31,32)33;1-2-23(41)38-14-4-5-19(15-38)39-28-24(27(34)35-16-36-28)26(37-39)18-11-8-17(9-12-18)10-13-22(40)20-6-3-7-21(25(20)30)29(31,32)33;1-2-24(41)38-13-3-4-20(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)21-11-10-19(14-22(21)30)29(31,32)33;1-3-24(38)35-15-5-7-21(16-35)36-29-26(28(31)32-17-33-29)27(34-36)20-12-9-19(10-13-20)11-14-23(37)25-18(2)6-4-8-22(25)30/h2,5-6,8-11,14,16,19H,1,3-4,7,12-13,15H2,(H2,34,35,36);2-3,6-9,11-12,16,19H,1,4-5,10,13-15H2,(H2,34,35,36);2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,34,35,36);3-4,6,8-10,12-13,17,21H,1,5,7,11,14-16H2,2H3,(H2,31,32,33)/t2*19-;20-;21-/m1111/s1.
What are the key properties of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 2228.26 g/mol, XLogP of 20.76, 29 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 158766257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).