N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide)

C95H104F2N30O4S2 — CID 159549826

About N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide)

N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide) (PubChem CID 159549826) has the molecular formula C95H104F2N30O4S2 and a molecular weight of 1832.21 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide).

Molecular Properties

• Compound Name: N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide)
• PubChem CID: 159549826
• Molecular Formula: C95H104F2N30O4S2
• Molecular Weight: 1832.21 g/mol
• Exact Mass: 1830.83
• IUPAC Name: N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide)
• SMILES: CC(=O)NCC1CC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.CC(=O)NCC1CC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(F)(F)CC2)s1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCS(C)(=O)=O)n3)c2)cn1
• InChI: InChI=1S/2C25H28N8O.C23H23F2N7S.C22H25N7O2S/c2*1-16(34)26-10-17-7-22(8-17)30-25-23(21-12-29-33(3)15-21)13-27-24(31-25)19-6-4-5-18(9-19)20-11-28-32(2)14-20;1-14-30-31-22(33-14)19-12-26-20(29-21(19)28-18-6-8-23(24,25)9-7-18)16-5-3-4-15(10-16)17-11-27-32(2)13-17;1-28-14-18(11-25-28)16-6-4-7-17(10-16)21-24-13-20(19-12-26-29(2)15-19)22(27-21)23-8-5-9-32(3,30)31/h2*4-6,9,11-15,17,22H,7-8,10H2,1-3H3,(H,26,34)(H,27,30,31);3-5,10-13,18H,6-9H2,1-2H3,(H,26,28,29);4,6-7,10-15H,5,8-9H2,1-3H3,(H,23,24,27)
• InChIKey: MFGBFMVAHYHFIG-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 394.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1832.21
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide)?

The IUPAC name of N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide) (CID 159549826) is N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide).

What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide)?

The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide) is CC(=O)NCC1CC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.CC(=O)NCC1CC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(F)(F)CC2)s1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCS(C)(=O)=O)n3)c2)cn1.

What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide)?

The InChIKey is MFGBFMVAHYHFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28N8O.C23H23F2N7S.C22H25N7O2S/c2*1-16(34)26-10-17-7-22(8-17)30-25-23(21-12-29-33(3)15-21)13-27-24(31-25)19-6-4-5-18(9-19)20-11-28-32(2)14-20;1-14-30-31-22(33-14)19-12-26-20(29-21(19)28-18-6-8-23(24,25)9-7-18)16-5-3-4-15(10-16)17-11-27-32(2)13-17;1-28-14-18(11-25-28)16-6-4-7-17(10-16)21-24-13-20(19-12-26-29(2)15-19)22(27-21)23-8-5-9-32(3,30)31/h2*4-6,9,11-15,17,22H,7-8,10H2,1-3H3,(H,26,34)(H,27,30,31);3-5,10-13,18H,6-9H2,1-2H3,(H,26,28,29);4,6-7,10-15H,5,8-9H2,1-3H3,(H,23,24,27).

What are the key properties of N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide)?

N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide) has a molecular weight of 1832.21 g/mol, XLogP of 14.69, 27 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylpropyl)pyrimidin-4-amine;bis(N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide) is sourced from PubChem (CID 159549826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).