N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C71H75F7N22O4S — CID 159788867

About N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 159788867) has the molecular formula C71H75F7N22O4S and a molecular weight of 1465.58 g/mol. Its IUPAC name is N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• PubChem CID: 159788867
• Molecular Formula: C71H75F7N22O4S
• Molecular Weight: 1465.58 g/mol
• Exact Mass: 1464.60
• IUPAC Name: N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• SMILES: CC(Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1)C1CCN(S(C)(=O)=O)CC1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)C(F)(F)C(F)(F)F)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CC[C@H](O)[C@@H]4O)n3)c2)cn1
• InChI: InChI=1S/C26H32N8O2S.C23H25N7O2.C22H18F7N7/c1-18(19-8-10-34(11-9-19)37(4,35)36)30-26-24(23-14-29-33(3)17-23)15-27-25(31-26)21-7-5-6-20(12-21)22-13-28-32(2)16-22;1-29-12-16(9-25-29)14-4-3-5-15(8-14)22-24-11-18(17-10-26-30(2)13-17)23(28-22)27-19-6-7-20(31)21(19)32;1-35-10-15(7-32-35)13-4-3-5-14(6-13)18-30-9-17(16-8-33-36(2)11-16)19(34-18)31-12-20(23,24)21(25,26)22(27,28)29/h5-7,12-19H,8-11H2,1-4H3,(H,27,30,31);3-5,8-13,19-21,31-32H,6-7H2,1-2H3,(H,24,27,28);3-11H,12H2,1-2H3,(H,30,31,34)/t;19-,20-,21+;/m.0./s1
• InChIKey: NIHKPNVHSPREEN-IDNPVWKRSA-N
• XLogP: 10.85
• TPSA: 298.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.58
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The IUPAC name of N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 159788867) is N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

What is the SMILES notation for N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The canonical SMILES for N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is CC(Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1)C1CCN(S(C)(=O)=O)CC1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)C(F)(F)C(F)(F)F)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CC[C@H](O)[C@@H]4O)n3)c2)cn1.

What is the InChIKey of N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The InChIKey is NIHKPNVHSPREEN-IDNPVWKRSA-N. The full InChI is InChI=1S/C26H32N8O2S.C23H25N7O2.C22H18F7N7/c1-18(19-8-10-34(11-9-19)37(4,35)36)30-26-24(23-14-29-33(3)17-23)15-27-25(31-26)21-7-5-6-20(12-21)22-13-28-32(2)16-22;1-29-12-16(9-25-29)14-4-3-5-15(8-14)22-24-11-18(17-10-26-30(2)13-17)23(28-22)27-19-6-7-20(31)21(19)32;1-35-10-15(7-32-35)13-4-3-5-14(6-13)18-30-9-17(16-8-33-36(2)11-16)19(34-18)31-12-20(23,24)21(25,26)22(27,28)29/h5-7,12-19H,8-11H2,1-4H3,(H,27,30,31);3-5,8-13,19-21,31-32H,6-7H2,1-2H3,(H,24,27,28);3-11H,12H2,1-2H3,(H,30,31,34)/t;19-,20-,21+;/m.0./s1.

What are the key properties of N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 1465.58 g/mol, XLogP of 10.85, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2,3,3,4,4,4-heptafluorobutyl)-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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine;(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 159788867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).