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

C88H98ClN21O5 — CID 159074843

About 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-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;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 159074843) has the molecular formula C88H98ClN21O5 and a molecular weight of 1565.35 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;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

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;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 159074843
• Molecular Formula: C88H98ClN21O5
• Molecular Weight: 1565.35 g/mol
• Exact Mass: 1563.77
• IUPAC Name: 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3c2cnn3C2CCCCO2)c1.CN1CCN(c2cccc(N)c2)CC1
• InChI: InChI=1S/C31H35N7O2.C26H27N7O.C20H19ClN4O2.C11H17N3/c1-3-26(39)19-22-8-6-9-23(18-22)29-27-21-32-38(28-12-4-5-17-40-28)30(27)35-31(34-29)33-24-10-7-11-25(20-24)37-15-13-36(2)14-16-37;1-3-22(34)15-18-6-4-7-19(14-18)24-23-17-27-31-25(23)30-26(29-24)28-20-8-5-9-21(16-20)33-12-10-32(2)11-13-33;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;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h3,6-11,18,20-21,28H,1,4-5,12-17,19H2,2H3,(H,33,34,35);3-9,14,16-17H,1,10-13,15H2,2H3,(H2,27,28,29,30,31);2,5-7,10,12,17H,1,3-4,8-9,11H2;2-4,9H,5-8,12H2,1H3
• InChIKey: KACRYRCEPNFSFS-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 280.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.35
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(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-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 159074843) is 1-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(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-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(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-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(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)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3c2cnn3C2CCCCO2)c1.CN1CCN(c2cccc(N)c2)CC1.

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;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is KACRYRCEPNFSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2.C26H27N7O.C20H19ClN4O2.C11H17N3/c1-3-26(39)19-22-8-6-9-23(18-22)29-27-21-32-38(28-12-4-5-17-40-28)30(27)35-31(34-29)33-24-10-7-11-25(20-24)37-15-13-36(2)14-16-37;1-3-22(34)15-18-6-4-7-19(14-18)24-23-17-27-31-25(23)30-26(29-24)28-20-8-5-9-21(16-20)33-12-10-32(2)11-13-33;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;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h3,6-11,18,20-21,28H,1,4-5,12-17,19H2,2H3,(H,33,34,35);3-9,14,16-17H,1,10-13,15H2,2H3,(H2,27,28,29,30,31);2,5-7,10,12,17H,1,3-4,8-9,11H2;2-4,9H,5-8,12H2,1H3.

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;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-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;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 1565.35 g/mol, XLogP of 13.96, 21 rotatable bonds, 4 hydrogen bond donors, and 25 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;3-(4-methylpiperazin-1-yl)aniline;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 159074843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).