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-ylmethylsulfanyl)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

C109H100F4N30O2S3 — CID 158118686

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-ylmethylsulfanyl)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-ylmethylsulfanyl)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 158118686) has the molecular formula C109H100F4N30O2S3 and a molecular weight of 2034.40 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-ylmethylsulfanyl)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-ylmethylsulfanyl)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: 158118686
• Molecular Formula: C109H100F4N30O2S3
• Molecular Weight: 2034.40 g/mol
• Exact Mass: 2032.77
• 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-ylmethylsulfanyl)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(SCc3ccncc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(Sc3ccncc3)c(C(F)(F)F)c2)nc(N)n1
• InChI: InChI=1S/C20H16FN5O.C20H17N5O.C18H19N5.C17H14F3N5S.2C17H17N5S/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)21-14-2-4-15(5-3-14)23-11-13-6-8-19-9-7-13;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*2-10H,11H2,1H3,(H3,18,20,21,22)
• InChIKey: FRILARZADUHYCE-UHFFFAOYSA-N
• XLogP: 24.60
• TPSA: 478.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2034.40
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

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-ylmethylsulfanyl)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-ylmethylsulfanyl)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 158118686) 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-ylmethylsulfanyl)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-ylmethylsulfanyl)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-ylmethylsulfanyl)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(SCc3ccncc3)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-ylmethylsulfanyl)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 FRILARZADUHYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O.C20H17N5O.C18H19N5.C17H14F3N5S.2C17H17N5S/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)21-14-2-4-15(5-3-14)23-11-13-6-8-19-9-7-13;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*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-ylmethylsulfanyl)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-ylmethylsulfanyl)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 2034.40 g/mol, XLogP of 24.60, 27 rotatable bonds, 12 hydrogen bond donors, and 35 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-ylmethylsulfanyl)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 158118686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).