N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid

C48H48BCl5N14O7 — CID 158515135

About N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid

N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 158515135) has the molecular formula C48H48BCl5N14O7 and a molecular weight of 1121.08 g/mol. Its IUPAC name is N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

• Compound Name: N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid
• PubChem CID: 158515135
• Molecular Formula: C48H48BCl5N14O7
• Molecular Weight: 1121.08 g/mol
• Exact Mass: 1118.24
• IUPAC Name: N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid
• SMILES: C1=COCCC1.C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.Clc1nc(Cl)c2cn[nH]c2n1.Clc1nc(Cl)c2cnn(C3CCCCO3)c2n1
• InChI: InChI=1S/C19H18ClN5O2.C10H10Cl2N4O.C9H10BNO3.C5H2Cl2N4.C5H8O/c1-2-15(26)22-13-7-5-6-12(10-13)17-14-11-21-25(16-8-3-4-9-27-16)18(14)24-19(20)23-17;11-8-6-5-13-16(7-3-1-2-4-17-7)9(6)15-10(12)14-8;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;6-3-2-1-8-11-4(2)10-5(7)9-3;1-2-4-6-5-3-1/h2,5-7,10-11,16H,1,3-4,8-9H2,(H,22,26);5,7H,1-4H2;2-6,13-14H,1H2,(H,11,12);1H,(H,8,9,10,11);2,4H,1,3,5H2
• InChIKey: HLNOGXWKCWHNCM-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 268.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.08
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	5
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 N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid?

The IUPAC name of N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid (CID 158515135) is N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid.

What is the SMILES notation for N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid?

The canonical SMILES for N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid is C1=COCCC1.C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.Clc1nc(Cl)c2cn[nH]c2n1.Clc1nc(Cl)c2cnn(C3CCCCO3)c2n1.

What is the InChIKey of N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid?

The InChIKey is HLNOGXWKCWHNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2.C10H10Cl2N4O.C9H10BNO3.C5H2Cl2N4.C5H8O/c1-2-15(26)22-13-7-5-6-12(10-13)17-14-11-21-25(16-8-3-4-9-27-16)18(14)24-19(20)23-17;11-8-6-5-13-16(7-3-1-2-4-17-7)9(6)15-10(12)14-8;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;6-3-2-1-8-11-4(2)10-5(7)9-3;1-2-4-6-5-3-1/h2,5-7,10-11,16H,1,3-4,8-9H2,(H,22,26);5,7H,1-4H2;2-6,13-14H,1H2,(H,11,12);1H,(H,8,9,10,11);2,4H,1,3,5H2.

What are the key properties of N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid?

N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 1121.08 g/mol, XLogP of 9.26, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;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-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 158515135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).