4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C72H53Cl4F5N18O2S2 — CID 161264321

About 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 161264321) has the molecular formula C72H53Cl4F5N18O2S2 and a molecular weight of 1503.28 g/mol. Its IUPAC name is 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 161264321
• Molecular Formula: C72H53Cl4F5N18O2S2
• Molecular Weight: 1503.28 g/mol
• Exact Mass: 1500.27
• IUPAC Name: 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1cc(Nc2ccc(Sc3ccc(O)cc3)cc2)nc(N)n1.Fc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Cc1cccc2cnccc12.Nc1nc(Cl)cc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)n1.Nc1nc(Cl)cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)n1
• InChI: InChI=1S/C21H14F4N4.C19H13ClFN5O.C17H16N4OS.C15H10Cl3N5S/c22-18-11-16(28-20-27-9-7-19(29-20)21(23,24)25)5-4-14(18)10-13-2-1-3-15-12-26-8-6-17(13)15;20-17-9-18(26-19(22)25-17)24-12-4-5-16(14(21)8-12)27-15-3-1-2-11-10-23-7-6-13(11)15;1-11-10-16(21-17(18)19-11)20-12-2-6-14(7-3-12)23-15-8-4-13(22)5-9-15;16-10-5-8(21-13-7-12(18)22-15(19)23-13)6-11(17)14(10)24-9-1-3-20-4-2-9/h1-9,11-12H,10H2,(H,27,28,29);1-10H,(H3,22,24,25,26);2-10,22H,1H3,(H3,18,19,20,21);1-7H,(H3,19,21,22,23)
• InChIKey: VCYXKBAXVMADTF-UHFFFAOYSA-N
• XLogP: 19.73
• TPSA: 297.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1503.28
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 161264321) is 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2ccc(Sc3ccc(O)cc3)cc2)nc(N)n1.Fc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Cc1cccc2cnccc12.Nc1nc(Cl)cc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)n1.Nc1nc(Cl)cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)n1.

What is the InChIKey of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is VCYXKBAXVMADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4.C19H13ClFN5O.C17H16N4OS.C15H10Cl3N5S/c22-18-11-16(28-20-27-9-7-19(29-20)21(23,24)25)5-4-14(18)10-13-2-1-3-15-12-26-8-6-17(13)15;20-17-9-18(26-19(22)25-17)24-12-4-5-16(14(21)8-12)27-15-3-1-2-11-10-23-7-6-13(11)15;1-11-10-16(21-17(18)19-11)20-12-2-6-14(7-3-12)23-15-8-4-13(22)5-9-15;16-10-5-8(21-13-7-12(18)22-15(19)23-13)6-11(17)14(10)24-9-1-3-20-4-2-9/h1-9,11-12H,10H2,(H,27,28,29);1-10H,(H3,22,24,25,26);2-10,22H,1H3,(H3,18,19,20,21);1-7H,(H3,19,21,22,23).

What are the key properties of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1503.28 g/mol, XLogP of 19.73, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-fluoro-4-(isoquinolin-5-ylmethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 161264321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).