N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C70H74F2N22O2 — CID 159451746

About N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 159451746) has the molecular formula C70H74F2N22O2 and a molecular weight of 1293.51 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 159451746
• Molecular Formula: C70H74F2N22O2
• Molecular Weight: 1293.51 g/mol
• Exact Mass: 1292.63
• IUPAC Name: N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCOC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CC(F)(F)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCN4CCCC4=O)n3)c2)cn1
• InChI: InChI=1S/C25H28N8O.C23H23F2N7.C22H23N7O/c1-31-16-20(13-28-31)18-6-3-7-19(12-18)24-27-15-22(21-14-29-32(2)17-21)25(30-24)26-9-5-11-33-10-4-8-23(33)34;1-31-13-18(10-28-31)16-4-3-5-17(6-16)21-27-12-20(19-11-29-32(2)14-19)22(30-21)26-9-15-7-23(24,25)8-15;1-28-12-17(9-24-28)15-4-3-5-16(8-15)21-23-11-20(18-10-25-29(2)13-18)22(27-21)26-19-6-7-30-14-19/h3,6-7,12-17H,4-5,8-11H2,1-2H3,(H,26,27,30);3-6,10-15H,7-9H2,1-2H3,(H,26,27,30);3-5,8-13,19H,6-7,14H2,1-2H3,(H,23,26,27)
• InChIKey: LTLSRXITWQKNJB-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 249.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.51
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 159451746) is N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCOC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CC(F)(F)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCN4CCCC4=O)n3)c2)cn1.

What is the InChIKey of N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is LTLSRXITWQKNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O.C23H23F2N7.C22H23N7O/c1-31-16-20(13-28-31)18-6-3-7-19(12-18)24-27-15-22(21-14-29-32(2)17-21)25(30-24)26-9-5-11-33-10-4-8-23(33)34;1-31-13-18(10-28-31)16-4-3-5-17(6-16)21-27-12-20(19-11-29-32(2)14-19)22(30-21)26-9-15-7-23(24,25)8-15;1-28-12-17(9-24-28)15-4-3-5-16(8-15)21-23-11-20(18-10-25-29(2)13-18)22(27-21)26-19-6-7-30-14-19/h3,6-7,12-17H,4-5,8-11H2,1-2H3,(H,26,27,30);3-6,10-15H,7-9H2,1-2H3,(H,26,27,30);3-5,8-13,19H,6-7,14H2,1-2H3,(H,23,26,27).

What are the key properties of N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 1293.51 g/mol, XLogP of 10.92, 19 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine;1-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 159451746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).