6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C24H27N7O3 — CID 59555925

About 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one

6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 59555925) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 59555925
• Molecular Formula: C24H27N7O3
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.22
• IUPAC Name: 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(NC(C)(C)CO)c(CO)c3)nc2n1-c1ccccn1
• InChI: InChI=1S/C24H27N7O3/c1-4-11-30-22(34)18-13-26-23(28-21(18)31(30)20-7-5-6-10-25-20)27-17-8-9-19(16(12-17)14-32)29-24(2,3)15-33/h4-10,12-13,29,32-33H,1,11,14-15H2,2-3H3,(H,26,27,28)
• InChIKey: MTXKTLUYCCPBNV-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 130.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 59555925) is 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(NC(C)(C)CO)c(CO)c3)nc2n1-c1ccccn1.

What is the InChIKey of 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is MTXKTLUYCCPBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-4-11-30-22(34)18-13-26-23(28-21(18)31(30)20-7-5-6-10-25-20)27-17-8-9-19(16(12-17)14-32)29-24(2,3)15-33/h4-10,12-13,29,32-33H,1,11,14-15H2,2-3H3,(H,26,27,28).

What are the key properties of 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 461.53 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 59555925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).