2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine

C68H72F8N24O6 — CID 163415809

About 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine

2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 163415809) has the molecular formula C68H72F8N24O6 and a molecular weight of 1473.47 g/mol. Its IUPAC name is 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 163415809
• Molecular Formula: C68H72F8N24O6
• Molecular Weight: 1473.47 g/mol
• Exact Mass: 1472.59
• IUPAC Name: 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccnc(Oc2nn(C3CC(F)(F)CCC3O)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCC(F)(F)CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCC(F)(F)CC3O)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCCCC3(F)F)c3ncnc(N)c23)c1
• InChI: InChI=1S/2C17H18F2N6O2.2C17H18F2N6O/c1-9-3-5-21-12(6-9)27-16-13-14(20)22-8-23-15(13)25(24-16)10-7-17(18,19)4-2-11(10)26;1-9-3-5-21-12(6-9)27-16-13-14(20)22-8-23-15(13)25(24-16)10-2-4-17(18,19)7-11(10)26;1-10-4-7-21-12(8-10)26-16-13-14(20)22-9-23-15(13)25(24-16)11-2-5-17(18,19)6-3-11;1-10-5-7-21-12(8-10)26-16-13-14(20)22-9-23-15(13)25(24-16)11-4-2-3-6-17(11,18)19/h2*3,5-6,8,10-11,26H,2,4,7H2,1H3,(H2,20,22,23);4,7-9,11H,2-3,5-6H2,1H3,(H2,20,22,23);5,7-9,11H,2-4,6H2,1H3,(H2,20,22,23)
• InChIKey: AEHCLSGSIMZABA-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 407.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1473.47
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine (CID 163415809) is 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccnc(Oc2nn(C3CC(F)(F)CCC3O)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCC(F)(F)CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCC(F)(F)CC3O)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCCCC3(F)F)c3ncnc(N)c23)c1.

What is the InChIKey of 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is AEHCLSGSIMZABA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18F2N6O2.2C17H18F2N6O/c1-9-3-5-21-12(6-9)27-16-13-14(20)22-8-23-15(13)25(24-16)10-7-17(18,19)4-2-11(10)26;1-9-3-5-21-12(6-9)27-16-13-14(20)22-8-23-15(13)25(24-16)10-2-4-17(18,19)7-11(10)26;1-10-4-7-21-12(8-10)26-16-13-14(20)22-9-23-15(13)25(24-16)11-2-5-17(18,19)6-3-11;1-10-5-7-21-12(8-10)26-16-13-14(20)22-9-23-15(13)25(24-16)11-4-2-3-6-17(11,18)19/h2*3,5-6,8,10-11,26H,2,4,7H2,1H3,(H2,20,22,23);4,7-9,11H,2-3,5-6H2,1H3,(H2,20,22,23);5,7-9,11H,2-4,6H2,1H3,(H2,20,22,23).

What are the key properties of 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1473.47 g/mol, XLogP of 12.56, 12 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol;2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-5,5-difluorocyclohexan-1-ol;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 163415809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).