1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C136H138Cl4N30O12 — CID 161404005

IUPAC1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)ccc1Cl.C=CC(=O)Cc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1.Nc1cccc(N2CCOCC2)c1
InChIInChI=1S/C30H32N6O3.C25H22Cl2N6O2.C25H23ClN6O2.C25H24N6O2.C20H19ClN4O2.C10H14N2O.CH4/c1-2-25(37)18-21-7-5-8-22(17-21)28-26-20-31-36(27-11-3-4-14-39-27)29(26)34-30(33-28)32-23-9-6-10-24(19-23)35-12-15-38-16-13-35;1-2-19(34)13-16-12-15(6-7-20(16)26)22-21-23(27)31-32-24(21)30-25(29-22)28-17-4-3-5-18(14-17)33-8-10-35-11-9-33;1-2-20(33)14-16-5-3-6-17(13-16)22-21-23(26)30-31-24(21)29-25(28-22)27-18-7-4-8-19(15-18)32-9-11-34-12-10-32;1-2-21(32)14-17-5-3-6-18(13-17)23-22-16-26-30-24(22)29-25(28-23)27-19-7-4-8-20(15-19)31-9-11-33-12-10-31;1-2-15(26)11-13-6-5-7-14(10-13)18-16-12-22-25(17-8-3-4-9-27-17)19(16)24-20(21)23-18;11-9-2-1-3-10(8-9)12-4-6-13-7-5-12;/h2,5-10,17,19-20,27H,1,3-4,11-16,18H2,(H,32,33,34);2-7,12,14H,1,8-11,13H2,(H2,28,29,30,31,32);2-8,13,15H,1,9-12,14H2,(H2,27,28,29,30,31);2-8,13,15-16H,1,9-12,14H2,(H2,26,27,28,29,30);2,5-7,10,12,17H,1,3-4,8-9,11H2;1-3,8H,4-7,11H2;1H4
InChIKeyVUPGDFNJSFIEFD-UHFFFAOYSA-N
MW2526.61 g/mol
LogP24.61
Rot. Bonds35

About 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 161404005) has the molecular formula C136H138Cl4N30O12 and a molecular weight of 2526.61 g/mol. Its IUPAC name is 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID161404005
Molecular FormulaC136H138Cl4N30O12
Molecular Weight2526.61 g/mol
Exact Mass2522.99
IUPAC Name1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)ccc1Cl.C=CC(=O)Cc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1.Nc1cccc(N2CCOCC2)c1
InChIInChI=1S/C30H32N6O3.C25H22Cl2N6O2.C25H23ClN6O2.C25H24N6O2.C20H19ClN4O2.C10H14N2O.CH4/c1-2-25(37)18-21-7-5-8-22(17-21)28-26-20-31-36(27-11-3-4-14-39-27)29(26)34-30(33-28)32-23-9-6-10-24(19-23)35-12-15-38-16-13-35;1-2-19(34)13-16-12-15(6-7-20(16)26)22-21-23(27)31-32-24(21)30-25(29-22)28-17-4-3-5-18(14-17)33-8-10-35-11-9-33;1-2-20(33)14-16-5-3-6-17(13-16)22-21-23(26)30-31-24(21)29-25(28-22)27-18-7-4-8-19(15-18)32-9-11-34-12-10-32;1-2-21(32)14-17-5-3-6-18(13-17)23-22-16-26-30-24(22)29-25(28-23)27-19-7-4-8-20(15-19)31-9-11-33-12-10-31;1-2-15(26)11-13-6-5-7-14(10-13)18-16-12-22-25(17-8-3-4-9-27-17)19(16)24-20(21)23-18;11-9-2-1-3-10(8-9)12-4-6-13-7-5-12;/h2,5-10,17,19-20,27H,1,3-4,11-16,18H2,(H,32,33,34);2-7,12,14H,1,8-11,13H2,(H2,28,29,30,31,32);2-8,13,15H,1,9-12,14H2,(H2,27,28,29,30,31);2-8,13,15-16H,1,9-12,14H2,(H2,26,27,28,29,30);2,5-7,10,12,17H,1,3-4,8-9,11H2;1-3,8H,4-7,11H2;1H4
InChIKeyVUPGDFNJSFIEFD-UHFFFAOYSA-N
XLogP24.61
TPSA490.88 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds35
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002526.61
LogP ≤ 524.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 161404005) is 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)ccc1Cl.C=CC(=O)Cc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1.Nc1cccc(N2CCOCC2)c1.
What is the InChIKey of 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is VUPGDFNJSFIEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3.C25H22Cl2N6O2.C25H23ClN6O2.C25H24N6O2.C20H19ClN4O2.C10H14N2O.CH4/c1-2-25(37)18-21-7-5-8-22(17-21)28-26-20-31-36(27-11-3-4-14-39-27)29(26)34-30(33-28)32-23-9-6-10-24(19-23)35-12-15-38-16-13-35;1-2-19(34)13-16-12-15(6-7-20(16)26)22-21-23(27)31-32-24(21)30-25(29-22)28-17-4-3-5-18(14-17)33-8-10-35-11-9-33;1-2-20(33)14-16-5-3-6-17(13-16)22-21-23(26)30-31-24(21)29-25(28-22)27-18-7-4-8-19(15-18)32-9-11-34-12-10-32;1-2-21(32)14-17-5-3-6-18(13-17)23-22-16-26-30-24(22)29-25(28-23)27-19-7-4-8-20(15-19)31-9-11-33-12-10-31;1-2-15(26)11-13-6-5-7-14(10-13)18-16-12-22-25(17-8-3-4-9-27-17)19(16)24-20(21)23-18;11-9-2-1-3-10(8-9)12-4-6-13-7-5-12;/h2,5-10,17,19-20,27H,1,3-4,11-16,18H2,(H,32,33,34);2-7,12,14H,1,8-11,13H2,(H2,28,29,30,31,32);2-8,13,15H,1,9-12,14H2,(H2,27,28,29,30,31);2-8,13,15-16H,1,9-12,14H2,(H2,26,27,28,29,30);2,5-7,10,12,17H,1,3-4,8-9,11H2;1-3,8H,4-7,11H2;1H4.
What are the key properties of 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 2526.61 g/mol, XLogP of 24.61, 35 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;3-morpholin-4-ylaniline;1-[3-[6-(3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 161404005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).