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

C96H108F4N28O2 — CID 160609209

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

N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol;2-methyl-5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol (PubChem CID 160609209) has the molecular formula C96H108F4N28O2 and a molecular weight of 1762.11 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol;2-methyl-5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol.

Molecular Properties

• Compound Name: N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol;2-methyl-5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol
• PubChem CID: 160609209
• Molecular Formula: C96H108F4N28O2
• Molecular Weight: 1762.11 g/mol
• Exact Mass: 1760.91
• IUPAC Name: N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol;2-methyl-5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol
• SMILES: CN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1.CN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCC(C)(C)O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCC(C)(C)O)n3)c2)cn1
• InChI: InChI=1S/2C24H25F2N7.2C24H29N7O/c1-31(13-16-8-24(25,26)9-16)23-21(20-11-29-33(3)15-20)12-27-22(30-23)18-6-4-5-17(7-18)19-10-28-32(2)14-19;1-31(14-16-10-24(25,26)11-16)23-20(21-7-8-32(2)30-21)13-27-22(29-23)18-6-4-5-17(9-18)19-12-28-33(3)15-19;1-24(2,32)10-6-11-25-23-20(21-9-12-30(3)29-21)15-26-22(28-23)18-8-5-7-17(13-18)19-14-27-31(4)16-19;1-24(2,32)9-6-10-25-23-21(20-13-28-31(4)16-20)14-26-22(29-23)18-8-5-7-17(11-18)19-12-27-30(3)15-19/h4-7,10-12,14-16H,8-9,13H2,1-3H3;4-9,12-13,15-16H,10-11,14H2,1-3H3;5,7-9,12-16,32H,6,10-11H2,1-4H3,(H,25,26,28);5,7-8,11-16,32H,6,9-10H2,1-4H3,(H,25,26,29)
• InChIKey: RFGZMFWNXGAMBZ-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 316.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.11
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

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

The IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol;2-methyl-5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol (CID 160609209) is N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol;2-methyl-5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol.

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

The canonical SMILES for N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol;2-methyl-5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol is CN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1.CN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCC(C)(C)O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCC(C)(C)O)n3)c2)cn1.

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

The InChIKey is RFGZMFWNXGAMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25F2N7.2C24H29N7O/c1-31(13-16-8-24(25,26)9-16)23-21(20-11-29-33(3)15-20)12-27-22(30-23)18-6-4-5-17(7-18)19-10-28-32(2)14-19;1-31(14-16-10-24(25,26)11-16)23-20(21-7-8-32(2)30-21)13-27-22(29-23)18-6-4-5-17(9-18)19-12-28-33(3)15-19;1-24(2,32)10-6-11-25-23-20(21-9-12-30(3)29-21)15-26-22(28-23)18-8-5-7-17(13-18)19-14-27-31(4)16-19;1-24(2,32)9-6-10-25-23-21(20-13-28-31(4)16-20)14-26-22(29-23)18-8-5-7-17(11-18)19-12-27-30(3)15-19/h4-7,10-12,14-16H,8-9,13H2,1-3H3;4-9,12-13,15-16H,10-11,14H2,1-3H3;5,7-9,12-16,32H,6,10-11H2,1-4H3,(H,25,26,28);5,7-8,11-16,32H,6,9-10H2,1-4H3,(H,25,26,29).

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

N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol;2-methyl-5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol has a molecular weight of 1762.11 g/mol, XLogP of 16.67, 28 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol;2-methyl-5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]pentan-2-ol is sourced from PubChem (CID 160609209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).