1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol

C26H33F2N7O2 — CID 166685008

About 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol

1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol (PubChem CID 166685008) has the molecular formula C26H33F2N7O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol
• PubChem CID: 166685008
• Molecular Formula: C26H33F2N7O2
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.27
• IUPAC Name: 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol
• SMILES: COc1cc(CN2CCC(O)CC2)ccc1Cn1ncc2nc(N)nc(NCC3CC4(C3)CC4(F)F)c21
• InChI: InChI=1S/C26H33F2N7O2/c1-37-21-8-16(13-34-6-4-19(36)5-7-34)2-3-18(21)14-35-22-20(12-31-35)32-24(29)33-23(22)30-11-17-9-25(10-17)15-26(25,27)28/h2-3,8,12,17,19,36H,4-7,9-11,13-15H2,1H3,(H3,29,30,32,33)
• InChIKey: ZHCKZBHUXGTXCL-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol?

The IUPAC name of 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol (CID 166685008) is 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol is COc1cc(CN2CCC(O)CC2)ccc1Cn1ncc2nc(N)nc(NCC3CC4(C3)CC4(F)F)c21.

What is the InChIKey of 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol?

The InChIKey is ZHCKZBHUXGTXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N7O2/c1-37-21-8-16(13-34-6-4-19(36)5-7-34)2-3-18(21)14-35-22-20(12-31-35)32-24(29)33-23(22)30-11-17-9-25(10-17)15-26(25,27)28/h2-3,8,12,17,19,36H,4-7,9-11,13-15H2,1H3,(H3,29,30,32,33).

What are the key properties of 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol?

1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol has a molecular weight of 513.59 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 166685008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).