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

C111H116Cl2N24O10 — CID 160998166

About 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-[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 160998166) has the molecular formula C111H116Cl2N24O10 and a molecular weight of 2017.21 g/mol. Its IUPAC name is 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 Name: 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: 160998166
• Molecular Formula: C111H116Cl2N24O10
• Molecular Weight: 2017.21 g/mol
• Exact Mass: 2014.87
• IUPAC Name: 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
• SMILES: C.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
• InChI: InChI=1S/C30H32N6O3.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;1-2-20(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);2-8,13,15H,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
• InChIKey: TVNDFAGXAXJDNJ-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 394.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2017.21
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[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 160998166) is 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-[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-[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)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-[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 TVNDFAGXAXJDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3.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;1-2-20(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);2-8,13,15H,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-[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-[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 2017.21 g/mol, XLogP of 19.40, 28 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 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 160998166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).