1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C19H24N8O2 — CID 155554605

About 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155554605) has the molecular formula C19H24N8O2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 155554605
• Molecular Formula: C19H24N8O2
• Molecular Weight: 396.46 g/mol
• Exact Mass: 396.20
• IUPAC Name: 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C19H24N8O2/c1-5-14(28)26-7-6-11(9-26)27-18-15(17(20)21-10-22-18)16(24-27)12-8-13(19(2,3)29)25(4)23-12/h5,8,10-11,29H,1,6-7,9H2,2-4H3,(H2,20,21,22)
• InChIKey: BZAVHUAPRBYWRZ-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 127.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.46
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155554605) is 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is BZAVHUAPRBYWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2/c1-5-14(28)26-7-6-11(9-26)27-18-15(17(20)21-10-22-18)16(24-27)12-8-13(19(2,3)29)25(4)23-12/h5,8,10-11,29H,1,6-7,9H2,2-4H3,(H2,20,21,22).

What are the key properties of 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 396.46 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155554605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).