1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol

C27H30N6O3 — CID 149312653

About 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol (PubChem CID 149312653) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol
• PubChem CID: 149312653
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol
• SMILES: C=CCC(O)(OC)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H30N6O3/c1-3-15-27(34,35-2)32-16-7-8-20(17-32)33-26-23(25(28)29-18-30-26)24(31-33)19-11-13-22(14-12-19)36-21-9-5-4-6-10-21/h3-6,9-14,18,20,34H,1,7-8,15-17H2,2H3,(H2,28,29,30)
• InChIKey: XYXLODIPMFNZPD-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol?

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol (CID 149312653) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol.

What is the SMILES notation for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol?

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol is C=CCC(O)(OC)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol?

The InChIKey is XYXLODIPMFNZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-3-15-27(34,35-2)32-16-7-8-20(17-32)33-26-23(25(28)29-18-30-26)24(31-33)19-11-13-22(14-12-19)36-21-9-5-4-6-10-21/h3-6,9-14,18,20,34H,1,7-8,15-17H2,2H3,(H2,28,29,30).

What are the key properties of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol?

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol has a molecular weight of 486.58 g/mol, XLogP of 4.37, 8 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-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol is sourced from PubChem (CID 149312653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).