(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine

C70H80F2N24O2S — CID 159043681

About (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine

(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine (PubChem CID 159043681) has the molecular formula C70H80F2N24O2S and a molecular weight of 1359.64 g/mol. Its IUPAC name is (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine
• PubChem CID: 159043681
• Molecular Formula: C70H80F2N24O2S
• Molecular Weight: 1359.64 g/mol
• Exact Mass: 1358.66
• IUPAC Name: (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine
• SMILES: CN[C@H]1CCC[C@H](Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)[C@@H]1O.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4C[C@H](N)CC(F)(F)C4)n3)c2)cn1.[H]N=S(C)(=O)CCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
• InChI: InChI=1S/C25H30N8O.C23H24F2N8.C22H26N8OS/c1-26-21-8-5-9-22(23(21)34)30-25-20(19-12-29-33(3)15-19)13-27-24(31-25)17-7-4-6-16(10-17)18-11-28-32(2)14-18;1-31-11-17(8-28-31)15-4-3-5-16(6-15)21-27-10-20(18-9-29-32(2)12-18)22(30-21)33-13-19(26)7-23(24,25)14-33;1-29-14-18(11-26-29)16-6-4-7-17(10-16)21-25-13-20(19-12-27-30(2)15-19)22(28-21)24-8-5-9-32(3,23)31/h4,6-7,10-15,21-23,26,34H,5,8-9H2,1-3H3,(H,27,30,31);3-6,8-12,19H,7,13-14,26H2,1-2H3;4,6-7,10-15,23H,5,8-9H2,1-3H3,(H,24,25,28)/t21-,22-,23+;19-;/m01./s1
• InChIKey: JWJURKWMBWQDHC-HXFQCERLSA-N
• XLogP: 9.40
• TPSA: 310.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1359.64
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine?

The IUPAC name of (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine (CID 159043681) is (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine.

What is the SMILES notation for (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine?

The canonical SMILES for (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine is CN[C@H]1CCC[C@H](Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)[C@@H]1O.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4C[C@H](N)CC(F)(F)C4)n3)c2)cn1.[H]N=S(C)(=O)CCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.

What is the InChIKey of (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine?

The InChIKey is JWJURKWMBWQDHC-HXFQCERLSA-N. The full InChI is InChI=1S/C25H30N8O.C23H24F2N8.C22H26N8OS/c1-26-21-8-5-9-22(23(21)34)30-25-20(19-12-29-33(3)15-19)13-27-24(31-25)17-7-4-6-16(10-17)18-11-28-32(2)14-18;1-31-11-17(8-28-31)15-4-3-5-16(6-15)21-27-10-20(18-9-29-32(2)12-18)22(30-21)33-13-19(26)7-23(24,25)14-33;1-29-14-18(11-26-29)16-6-4-7-17(10-16)21-25-13-20(19-12-27-30(2)15-19)22(28-21)24-8-5-9-32(3,23)31/h4,6-7,10-15,21-23,26,34H,5,8-9H2,1-3H3,(H,27,30,31);3-6,8-12,19H,7,13-14,26H2,1-2H3;4,6-7,10-15,23H,5,8-9H2,1-3H3,(H,24,25,28)/t21-,22-,23+;19-;/m01./s1.

What are the key properties of (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine?

(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine has a molecular weight of 1359.64 g/mol, XLogP of 9.40, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine is sourced from PubChem (CID 159043681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).