2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

C30H31ClN8O2 — CID 171342701

About 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 171342701) has the molecular formula C30H31ClN8O2 and a molecular weight of 571.09 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 171342701
• Molecular Formula: C30H31ClN8O2
• Molecular Weight: 571.09 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(Cl)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
• InChI: InChI=1S/C30H31ClN8O2/c1-30(2,41)25-8-5-9-26(34-25)39-27-24(28(40)38(39)23-7-4-6-20(31)18-23)19-32-29(35-27)33-21-10-12-22(13-11-21)37-16-14-36(3)15-17-37/h4-13,18-19,41H,14-17H2,1-3H3,(H,32,33,35)
• InChIKey: HJPSFWPXHJNVGU-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.09
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 171342701) is 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(Cl)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1.

What is the InChIKey of 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is HJPSFWPXHJNVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O2/c1-30(2,41)25-8-5-9-26(34-25)39-27-24(28(40)38(39)23-7-4-6-20(31)18-23)19-32-29(35-27)33-21-10-12-22(13-11-21)37-16-14-36(3)15-17-37/h4-13,18-19,41H,14-17H2,1-3H3,(H,32,33,35).

What are the key properties of 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?

2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 571.09 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 171342701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).