N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine

C118H81F5N32O7 — CID 157394776

About N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine

N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 157394776) has the molecular formula C118H81F5N32O7 and a molecular weight of 2154.15 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 157394776
• Molecular Formula: C118H81F5N32O7
• Molecular Weight: 2154.15 g/mol
• Exact Mass: 2152.69
• IUPAC Name: N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: [C-]#[N+]c1c(Nc2cc(-c3ccc4c(c3)OCO4)[nH]n2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(-c3ccc4nccnc4c3)[nH]n2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(-c3ccccc3)[nH]n2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(-c3ccccn3)[nH]n2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccccn2)ncnc1Oc1ccc2c(c1F)C=C(C)C2
• InChI: InChI=1S/C26H17FN8O.C25H17FN6O3.C24H17FN6O.C23H16FN7O.C20H14FN5O/c1-14-9-15-4-6-21(23(27)17(15)10-14)36-26-24(28-2)25(31-13-32-26)33-22-12-19(34-35-22)16-3-5-18-20(11-16)30-8-7-29-18;1-13-7-14-3-6-19(22(26)16(14)8-13)35-25-23(27-2)24(28-11-29-25)30-21-10-17(31-32-21)15-4-5-18-20(9-15)34-12-33-18;1-14-10-16-8-9-19(21(25)17(16)11-14)32-24-22(26-2)23(27-13-28-24)29-20-12-18(30-31-20)15-6-4-3-5-7-15;1-13-9-14-6-7-18(20(24)15(14)10-13)32-23-21(25-2)22(27-12-28-23)29-19-11-17(30-31-19)16-5-3-4-8-26-16;1-12-9-13-6-7-15(17(21)14(13)10-12)27-20-18(22-2)19(24-11-25-20)26-16-5-3-4-8-23-16/h3-8,10-13H,9H2,1H3,(H2,31,32,33,34,35);3-6,8-11H,7,12H2,1H3,(H2,28,29,30,31,32);3-9,11-13H,10H2,1H3,(H2,27,28,29,30,31);3-8,10-12H,9H2,1H3,(H2,27,28,29,30,31);3-8,10-11H,9H2,1H3,(H,23,24,25,26)
• InChIKey: BMKZDGCZIYRSFL-UHFFFAOYSA-N
• XLogP: 28.33
• TPSA: 441.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2154.15
LogP ≤ 5	28.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 157394776) is N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine is [C-]#[N+]c1c(Nc2cc(-c3ccc4c(c3)OCO4)[nH]n2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(-c3ccc4nccnc4c3)[nH]n2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(-c3ccccc3)[nH]n2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(-c3ccccn3)[nH]n2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccccn2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.

What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The InChIKey is BMKZDGCZIYRSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN8O.C25H17FN6O3.C24H17FN6O.C23H16FN7O.C20H14FN5O/c1-14-9-15-4-6-21(23(27)17(15)10-14)36-26-24(28-2)25(31-13-32-26)33-22-12-19(34-35-22)16-3-5-18-20(11-16)30-8-7-29-18;1-13-7-14-3-6-19(22(26)16(14)8-13)35-25-23(27-2)24(28-11-29-25)30-21-10-17(31-32-21)15-4-5-18-20(9-15)34-12-33-18;1-14-10-16-8-9-19(21(25)17(16)11-14)32-24-22(26-2)23(27-13-28-24)29-20-12-18(30-31-20)15-6-4-3-5-7-15;1-13-9-14-6-7-18(20(24)15(14)10-13)32-23-21(25-2)22(27-12-28-23)29-19-11-17(30-31-19)16-5-3-4-8-26-16;1-12-9-13-6-7-15(17(21)14(13)10-12)27-20-18(22-2)19(24-11-25-20)26-16-5-3-4-8-23-16/h3-8,10-13H,9H2,1H3,(H2,31,32,33,34,35);3-6,8-11H,7,12H2,1H3,(H2,28,29,30,31,32);3-9,11-13H,10H2,1H3,(H2,27,28,29,30,31);3-8,10-12H,9H2,1H3,(H2,27,28,29,30,31);3-8,10-11H,9H2,1H3,(H,23,24,25,26).

What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?

N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 2154.15 g/mol, XLogP of 28.33, 24 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 157394776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).