N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)

C89H91F3N28O3 — CID 158452092

About N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)

N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol) (PubChem CID 158452092) has the molecular formula C89H91F3N28O3 and a molecular weight of 1657.89 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol).

Molecular Properties

• Compound Name: N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)
• PubChem CID: 158452092
• Molecular Formula: C89H91F3N28O3
• Molecular Weight: 1657.89 g/mol
• Exact Mass: 1656.78
• IUPAC Name: N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)
• SMILES: CN(CC1(F)COC1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(F)(F)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1
• InChI: InChI=1S/C23H24FN7O.C22H21F2N7.2C22H23N7O/c1-29(13-23(24)14-32-15-23)22-20(19-9-27-31(3)12-19)10-25-21(28-22)17-6-4-5-16(7-17)18-8-26-30(2)11-18;1-30-12-16(9-26-30)14-4-3-5-15(6-14)20-25-11-19(17-10-27-31(2)13-17)21(29-20)28-18-7-22(23,24)8-18;2*1-28-12-16(9-24-28)14-4-3-5-15(6-14)21-23-11-20(17-10-25-29(2)13-17)22(27-21)26-18-7-19(30)8-18/h4-12H,13-15H2,1-3H3;3-6,9-13,18H,7-8H2,1-2H3,(H,25,28,29);2*3-6,9-13,18-19,30H,7-8H2,1-2H3,(H,23,26,27)
• InChIKey: HECUODGKEJPFBN-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 334.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.89
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)?

The IUPAC name of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol) (CID 158452092) is N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol).

What is the SMILES notation for N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)?

The canonical SMILES for N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol) is CN(CC1(F)COC1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(F)(F)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1.

What is the InChIKey of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)?

The InChIKey is HECUODGKEJPFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O.C22H21F2N7.2C22H23N7O/c1-29(13-23(24)14-32-15-23)22-20(19-9-27-31(3)12-19)10-25-21(28-22)17-6-4-5-16(7-17)18-8-26-30(2)11-18;1-30-12-16(9-26-30)14-4-3-5-15(6-14)20-25-11-19(17-10-27-31(2)13-17)21(29-20)28-18-7-22(23,24)8-18;2*1-28-12-16(9-24-28)14-4-3-5-15(6-14)21-23-11-20(17-10-25-29(2)13-17)22(27-21)26-18-7-19(30)8-18/h4-12H,13-15H2,1-3H3;3-6,9-13,18H,7-8H2,1-2H3,(H,25,28,29);2*3-6,9-13,18-19,30H,7-8H2,1-2H3,(H,23,26,27).

What are the key properties of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)?

N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol) has a molecular weight of 1657.89 g/mol, XLogP of 13.03, 21 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol) is sourced from PubChem (CID 158452092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).