3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine

C75H78Cl2F6N14O15S3 — CID 158118428

About 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine

3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine (PubChem CID 158118428) has the molecular formula C75H78Cl2F6N14O15S3 and a molecular weight of 1696.63 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine
• PubChem CID: 158118428
• Molecular Formula: C75H78Cl2F6N14O15S3
• Molecular Weight: 1696.63 g/mol
• Exact Mass: 1694.42
• IUPAC Name: 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine
• SMILES: CC(C)Oc1ncnc(Oc2ccc(S(C)(=O)=O)cc2F)c1F.COc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)C.COc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)C.Cc1c(Nc2c(F)cc(C#N)cc2Cl)ncnc1OC(C)(C)C.[C-]#[N+]c1ccc(Nc2ccnc(OC(C)C)c2F)c(Cl)c1
• InChI: InChI=1S/C16H16ClFN4O.C15H13ClFN3O.C15H18FN3O4S.C15H17FN2O5S.C14H14F2N2O4S/c1-9-14(20-8-21-15(9)23-16(2,3)4)22-13-11(17)5-10(7-19)6-12(13)18;1-9(2)21-15-14(17)13(6-7-19-15)20-12-5-4-10(18-3)8-11(12)16;1-9(2)23-15-13(22-3)14(17-8-18-15)19-12-6-5-10(7-11(12)16)24(4,20)21;1-9(2)22-14-13(21-3)15(18-8-17-14)23-12-6-5-10(7-11(12)16)24(4,19)20;1-8(2)21-13-12(16)14(18-7-17-13)22-11-5-4-9(6-10(11)15)23(3,19)20/h5-6,8H,1-4H3,(H,20,21,22);4-9H,1-2H3,(H,19,20);5-9H,1-4H3,(H,17,18,19);5-9H,1-4H3;4-8H,1-3H3
• InChIKey: FRHRNEBKGDKGMJ-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 365.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.63
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine?

The IUPAC name of 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine (CID 158118428) is 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine.

What is the SMILES notation for 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine?

The canonical SMILES for 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine is CC(C)Oc1ncnc(Oc2ccc(S(C)(=O)=O)cc2F)c1F.COc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)C.COc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)C.Cc1c(Nc2c(F)cc(C#N)cc2Cl)ncnc1OC(C)(C)C.[C-]#[N+]c1ccc(Nc2ccnc(OC(C)C)c2F)c(Cl)c1.

What is the InChIKey of 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine?

The InChIKey is FRHRNEBKGDKGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O.C15H13ClFN3O.C15H18FN3O4S.C15H17FN2O5S.C14H14F2N2O4S/c1-9-14(20-8-21-15(9)23-16(2,3)4)22-13-11(17)5-10(7-19)6-12(13)18;1-9(2)21-15-14(17)13(6-7-19-15)20-12-5-4-10(18-3)8-11(12)16;1-9(2)23-15-13(22-3)14(17-8-18-15)19-12-6-5-10(7-11(12)16)24(4,20)21;1-9(2)22-14-13(21-3)15(18-8-17-14)23-12-6-5-10(7-11(12)16)24(4,19)20;1-8(2)21-13-12(16)14(18-7-17-13)22-11-5-4-9(6-10(11)15)23(3,19)20/h5-6,8H,1-4H3,(H,20,21,22);4-9H,1-2H3,(H,19,20);5-9H,1-4H3,(H,17,18,19);5-9H,1-4H3;4-8H,1-3H3.

What are the key properties of 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine?

3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine has a molecular weight of 1696.63 g/mol, XLogP of 17.23, 24 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-propan-2-yloxypyridin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 158118428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).