1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol

C22H22N6O2 — CID 22346902

About 1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol

1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol (PubChem CID 22346902) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
• PubChem CID: 22346902
• Molecular Formula: C22H22N6O2
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.18
• IUPAC Name: 1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
• SMILES: NCC1(O)CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C22H22N6O2/c23-12-22(29)10-15(11-22)28-21-18(20(24)25-13-26-21)19(27-28)14-6-8-17(9-7-14)30-16-4-2-1-3-5-16/h1-9,13,15,29H,10-12,23H2,(H2,24,25,26)
• InChIKey: ATGLIBPRVHXDAI-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 125.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol (CID 22346902) is 1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol.

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

The canonical SMILES for 1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol is NCC1(O)CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is ATGLIBPRVHXDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-12-22(29)10-15(11-22)28-21-18(20(24)25-13-26-21)19(27-28)14-6-8-17(9-7-14)30-16-4-2-1-3-5-16/h1-9,13,15,29H,10-12,23H2,(H2,24,25,26).

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

1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol has a molecular weight of 402.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 22346902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).