1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C67H63ClFN17O3 — CID 161246238

IUPAC1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Cl)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ncc23)c1
InChIInChI=1S/C26H25FN6O.C26H27N7O.C15H11ClN4O/c1-2-20(34)14-17-7-6-8-18(13-17)24-21-16-28-32-25(21)31-26(30-24)29-19-9-10-23(22(27)15-19)33-11-4-3-5-12-33;1-3-22(34)16-18-5-4-6-19(15-18)24-23-17-27-31-25(23)30-26(29-24)28-20-7-9-21(10-8-20)33-13-11-32(2)12-14-33;1-2-11(21)7-9-4-3-5-10(6-9)13-12-8-17-20-14(12)19-15(16)18-13/h2,6-10,13,15-16H,1,3-5,11-12,14H2,(H2,28,29,30,31,32);3-10,15,17H,1,11-14,16H2,2H3,(H2,27,28,29,30,31);2-6,8H,1,7H2,(H,17,18,19,20)
InChIKeyVARGSKDQUINPHX-UHFFFAOYSA-N
MW1208.81 g/mol
LogP11.97
Rot. Bonds18

About 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 161246238) has the molecular formula C67H63ClFN17O3 and a molecular weight of 1208.81 g/mol. Its IUPAC name is 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID161246238
Molecular FormulaC67H63ClFN17O3
Molecular Weight1208.81 g/mol
Exact Mass1207.50
IUPAC Name1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Cl)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ncc23)c1
InChIInChI=1S/C26H25FN6O.C26H27N7O.C15H11ClN4O/c1-2-20(34)14-17-7-6-8-18(13-17)24-21-16-28-32-25(21)31-26(30-24)29-19-9-10-23(22(27)15-19)33-11-4-3-5-12-33;1-3-22(34)16-18-5-4-6-19(15-18)24-23-17-27-31-25(23)30-26(29-24)28-20-7-9-21(10-8-20)33-13-11-32(2)12-14-33;1-2-11(21)7-9-4-3-5-10(6-9)13-12-8-17-20-14(12)19-15(16)18-13/h2,6-10,13,15-16H,1,3-5,11-12,14H2,(H2,28,29,30,31,32);3-10,15,17H,1,11-14,16H2,2H3,(H2,27,28,29,30,31);2-6,8H,1,7H2,(H,17,18,19,20)
InChIKeyVARGSKDQUINPHX-UHFFFAOYSA-N
XLogP11.97
TPSA248.37 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.81
LogP ≤ 511.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

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Related Compounds

1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 146915508
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 157386437
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 157763554
3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one
CID 158119024
3-[4-[4-Amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one
CID 158119027
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide;3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 158255404
1-[5-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-phenylpropan-2-one
CID 158677587
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 159373142
3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 159422549
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine;2,2-dimethyl-N-[5-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;2-phenyl-N-[5-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 159901655
3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one;bis(3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one)
CID 160214237
3-[4-[4-Amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one;bis(3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one)
CID 160214240

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 161246238) is 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Cl)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ncc23)c1.
What is the InChIKey of 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is VARGSKDQUINPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O.C26H27N7O.C15H11ClN4O/c1-2-20(34)14-17-7-6-8-18(13-17)24-21-16-28-32-25(21)31-26(30-24)29-19-9-10-23(22(27)15-19)33-11-4-3-5-12-33;1-3-22(34)16-18-5-4-6-19(15-18)24-23-17-27-31-25(23)30-26(29-24)28-20-7-9-21(10-8-20)33-13-11-32(2)12-14-33;1-2-11(21)7-9-4-3-5-10(6-9)13-12-8-17-20-14(12)19-15(16)18-13/h2,6-10,13,15-16H,1,3-5,11-12,14H2,(H2,28,29,30,31,32);3-10,15,17H,1,11-14,16H2,2H3,(H2,27,28,29,30,31);2-6,8H,1,7H2,(H,17,18,19,20).
What are the key properties of 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 1208.81 g/mol, XLogP of 11.97, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 161246238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).