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

C21H28N8O2 — CID 155525956

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

1-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155525956) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155525956
• Molecular Formula: C21H28N8O2
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.23
• IUPAC Name: 1-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Cn2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C21H28N8O2/c1-5-16(30)28-8-6-13(7-9-28)11-29-20-17(19(22)23-12-24-20)18(26-29)14-10-15(21(2,3)31)27(4)25-14/h5,10,12-13,31H,1,6-9,11H2,2-4H3,(H2,22,23,24)
• InChIKey: AJSSACKEQPAZLE-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 127.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	1.46
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-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 155525956) is 1-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cn2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)CC1.

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

The InChIKey is AJSSACKEQPAZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-5-16(30)28-8-6-13(7-9-28)11-29-20-17(19(22)23-12-24-20)18(26-29)14-10-15(21(2,3)31)27(4)25-14/h5,10,12-13,31H,1,6-9,11H2,2-4H3,(H2,22,23,24).

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

1-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 424.51 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155525956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).