1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C28H33N7O2 — CID 58282867

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 58282867) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 58282867
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C28H33N7O2/c1-5-13-34-27(36)22-19-29-24(18-20-9-11-21(12-10-20)33-16-14-32(4)15-17-33)31-26(22)35(34)25-8-6-7-23(30-25)28(2,3)37/h5-12,19,37H,1,13-18H2,2-4H3
• InChIKey: RIYGJLWWJJBHHK-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 58282867) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is RIYGJLWWJJBHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-5-13-34-27(36)22-19-29-24(18-20-9-11-21(12-10-20)33-16-14-32(4)15-17-33)31-26(22)35(34)25-8-6-7-23(30-25)28(2,3)37/h5-12,19,37H,1,13-18H2,2-4H3.

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 499.62 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 58282867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).