1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid

C50H50BCl5N12O7 — CID 158267422

About 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid

1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid (PubChem CID 158267422) has the molecular formula C50H50BCl5N12O7 and a molecular weight of 1119.10 g/mol. Its IUPAC name is 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid
• PubChem CID: 158267422
• Molecular Formula: C50H50BCl5N12O7
• Molecular Weight: 1119.10 g/mol
• Exact Mass: 1116.25
• IUPAC Name: 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid
• SMILES: C1=COCCC1.C=CC(=O)Cc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Cc1cccc(B(O)O)c1.Clc1nc(Cl)c2cn[nH]c2n1.Clc1nc(Cl)c2cnn(C3CCCCO3)c2n1
• InChI: InChI=1S/C20H19ClN4O2.C10H11BO3.C10H10Cl2N4O.C5H2Cl2N4.C5H8O/c1-2-15(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;1-2-10(12)7-8-4-3-5-9(6-8)11(13)14;11-8-6-5-13-16(7-3-1-2-4-17-7)9(6)15-10(12)14-8;6-3-2-1-8-11-4(2)10-5(7)9-3;1-2-4-6-5-3-1/h2,5-7,10,12,17H,1,3-4,8-9,11H2;2-6,13-14H,1,7H2;5,7H,1-4H2;1H,(H,8,9,10,11);2,4H,1,3,5H2
• InChIKey: GIPTWVNTWSKVBL-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 243.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.10
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid?

The IUPAC name of 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid (CID 158267422) is 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid.

What is the SMILES notation for 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid?

The canonical SMILES for 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid is C1=COCCC1.C=CC(=O)Cc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Cc1cccc(B(O)O)c1.Clc1nc(Cl)c2cn[nH]c2n1.Clc1nc(Cl)c2cnn(C3CCCCO3)c2n1.

What is the InChIKey of 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid?

The InChIKey is GIPTWVNTWSKVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2.C10H11BO3.C10H10Cl2N4O.C5H2Cl2N4.C5H8O/c1-2-15(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;1-2-10(12)7-8-4-3-5-9(6-8)11(13)14;11-8-6-5-13-16(7-3-1-2-4-17-7)9(6)15-10(12)14-8;6-3-2-1-8-11-4(2)10-5(7)9-3;1-2-4-6-5-3-1/h2,5-7,10,12,17H,1,3-4,8-9,11H2;2-6,13-14H,1,7H2;5,7H,1-4H2;1H,(H,8,9,10,11);2,4H,1,3,5H2.

What are the key properties of 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid?

1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid has a molecular weight of 1119.10 g/mol, XLogP of 9.61, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(2-oxobut-3-enyl)phenyl]boronic acid is sourced from PubChem (CID 158267422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).