4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C92H83F4N25O2S2 — CID 160697056

About 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 160697056) has the molecular formula C92H83F4N25O2S2 and a molecular weight of 1710.97 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 160697056
• Molecular Formula: C92H83F4N25O2S2
• Molecular Weight: 1710.97 g/mol
• Exact Mass: 1709.65
• IUPAC Name: 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ccc(CCc3ccncc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(CSc3ccncc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)nc(N)n1.Cc1cc(Nc2ccc(Oc3cccc4cnccc34)cc2)nc(N)n1.Cc1cc(Nc2ccc(Sc3ccncc3)c(C(F)(F)F)c2)nc(N)n1
• InChI: InChI=1S/C20H16FN5O.C20H17N5O.C18H19N5.C17H14F3N5S.C17H17N5S/c1-12-9-19(26-20(22)24-12)25-14-5-6-18(16(21)10-14)27-17-4-2-3-13-11-23-8-7-15(13)17;1-13-11-19(25-20(21)23-13)24-15-5-7-16(8-6-15)26-18-4-2-3-14-12-22-10-9-17(14)18;1-13-12-17(23-18(19)21-13)22-16-6-4-14(5-7-16)2-3-15-8-10-20-11-9-15;1-10-8-15(25-16(21)23-10)24-11-2-3-14(13(9-11)17(18,19)20)26-12-4-6-22-7-5-12;1-12-10-16(22-17(18)20-12)21-14-4-2-13(3-5-14)11-23-15-6-8-19-9-7-15/h2-11H,1H3,(H3,22,24,25,26);2-12H,1H3,(H3,21,23,24,25);4-12H,2-3H2,1H3,(H3,19,21,22,23);2-9H,1H3,(H3,21,23,24,25);2-10H,11H2,1H3,(H3,18,20,21,22)
• InChIKey: RQDBZFUEXLGZJD-UHFFFAOYSA-N
• XLogP: 20.81
• TPSA: 402.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1710.97
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 160697056) is 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ccc(CCc3ccncc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(CSc3ccncc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)nc(N)n1.Cc1cc(Nc2ccc(Oc3cccc4cnccc34)cc2)nc(N)n1.Cc1cc(Nc2ccc(Sc3ccncc3)c(C(F)(F)F)c2)nc(N)n1.

What is the InChIKey of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is RQDBZFUEXLGZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O.C20H17N5O.C18H19N5.C17H14F3N5S.C17H17N5S/c1-12-9-19(26-20(22)24-12)25-14-5-6-18(16(21)10-14)27-17-4-2-3-13-11-23-8-7-15(13)17;1-13-11-19(25-20(21)23-13)24-15-5-7-16(8-6-15)26-18-4-2-3-14-12-22-10-9-17(14)18;1-13-12-17(23-18(19)21-13)22-16-6-4-14(5-7-16)2-3-15-8-10-20-11-9-15;1-10-8-15(25-16(21)23-10)24-11-2-3-14(13(9-11)17(18,19)20)26-12-4-6-22-7-5-12;1-12-10-16(22-17(18)20-12)21-14-4-2-13(3-5-14)11-23-15-6-8-19-9-7-15/h2-11H,1H3,(H3,22,24,25,26);2-12H,1H3,(H3,21,23,24,25);4-12H,2-3H2,1H3,(H3,19,21,22,23);2-9H,1H3,(H3,21,23,24,25);2-10H,11H2,1H3,(H3,18,20,21,22).

What are the key properties of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1710.97 g/mol, XLogP of 20.81, 22 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine;6-methyl-4-N-[4-(2-pyridin-4-ylethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]pyrimidine-2,4-diamine;6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 160697056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).