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

C20H28N8O2 — CID 171346805

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

1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171346805) has the molecular formula C20H28N8O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-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]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 171346805
• Molecular Formula: C20H28N8O2
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.23
• IUPAC Name: 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(N2NC(c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C20H28N8O2/c1-5-15(29)27-8-6-7-12(10-27)28-19-16(18(21)22-11-23-19)17(25-28)13-9-14(20(2,3)30)26(4)24-13/h5,9,11-12,17,25,30H,1,6-8,10H2,2-4H3,(H2,21,22,23)
• InChIKey: NNJYOOTXCWAFKM-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
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]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-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]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 171346805) is 1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-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]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-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]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(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]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NNJYOOTXCWAFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O2/c1-5-15(29)27-8-6-7-12(10-27)28-19-16(18(21)22-11-23-19)17(25-28)13-9-14(20(2,3)30)26(4)24-13/h5,9,11-12,17,25,30H,1,6-8,10H2,2-4H3,(H2,21,22,23).

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

1-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 412.50 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 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]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171346805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).