(8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol

C30H38N8O2 — CID 156524051

About (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol

(8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol (PubChem CID 156524051) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol.

Molecular Properties

• Compound Name: (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol
• PubChem CID: 156524051
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol
• SMILES: C=CCN1C(O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2N1c1ccc2c(n1)[C@](C)(O)CCC2
• InChI: InChI=1S/C30H38N8O2/c1-5-13-37-28(39)23-19-31-29(32-22-9-10-24(20(2)18-22)36-16-14-35(4)15-17-36)34-27(23)38(37)25-11-8-21-7-6-12-30(3,40)26(21)33-25/h5,8-11,18-19,28,39-40H,1,6-7,12-17H2,2-4H3,(H,31,32,34)/t28?,30-/m1/s1
• InChIKey: QIZIXUFICXLWBV-FUJFQHJFSA-N
• XLogP: 3.76
• TPSA: 104.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol?

The IUPAC name of (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol (CID 156524051) is (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol.

What is the SMILES notation for (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol?

The canonical SMILES for (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol is C=CCN1C(O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2N1c1ccc2c(n1)[C@](C)(O)CCC2.

What is the InChIKey of (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol?

The InChIKey is QIZIXUFICXLWBV-FUJFQHJFSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-5-13-37-28(39)23-19-31-29(32-22-9-10-24(20(2)18-22)36-16-14-35(4)15-17-36)34-27(23)38(37)25-11-8-21-7-6-12-30(3,40)26(21)33-25/h5,8-11,18-19,28,39-40H,1,6-7,12-17H2,2-4H3,(H,31,32,34)/t28?,30-/m1/s1.

What are the key properties of (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol?

(8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol has a molecular weight of 542.69 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol is sourced from PubChem (CID 156524051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).