6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine

C90H87Cl2FN26S4 — CID 158611749

About 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine

6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine (PubChem CID 158611749) has the molecular formula C90H87Cl2FN26S4 and a molecular weight of 1751.04 g/mol. Its IUPAC name is 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine
• PubChem CID: 158611749
• Molecular Formula: C90H87Cl2FN26S4
• Molecular Weight: 1751.04 g/mol
• Exact Mass: 1748.59
• IUPAC Name: 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine
• SMILES: CC(C)(C)c1cc(Nc2ccc(Sc3ccncc3)cc2)nc(N)n1.CCc1cc(Nc2ccc(Sc3ccncc3)cc2)nc(N)n1.Cc1nc(N)nc(Nc2ccc(Sc3ccncc3)cc2)c1Cl.Cc1nc(N)nc(Nc2ccc3c(ccn3-c3ccncc3)c2)c1Cl.Nc1nc2c(c(Nc3ccc(Sc4ccncc4)c(F)c3)n1)CCCCC2
• InChI: InChI=1S/C20H20FN5S.C19H21N5S.C18H15ClN6.C17H17N5S.C16H14ClN5S/c21-16-12-13(6-7-18(16)27-14-8-10-23-11-9-14)24-19-15-4-2-1-3-5-17(15)25-20(22)26-19;1-19(2,3)16-12-17(24-18(20)23-16)22-13-4-6-14(7-5-13)25-15-8-10-21-11-9-15;1-11-16(19)17(24-18(20)22-11)23-13-2-3-15-12(10-13)6-9-25(15)14-4-7-21-8-5-14;1-2-12-11-16(22-17(18)21-12)20-13-3-5-14(6-4-13)23-15-7-9-19-10-8-15;1-10-14(17)15(22-16(18)20-10)21-11-2-4-12(5-3-11)23-13-6-8-19-9-7-13/h6-12H,1-5H2,(H3,22,24,25,26);4-12H,1-3H3,(H3,20,22,23,24);2-10H,1H3,(H3,20,22,23,24);3-11H,2H2,1H3,(H3,18,20,21,22);2-9H,1H3,(H3,18,20,21,22)
• InChIKey: HWXNULIFUCKCQS-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 388.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1751.04
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine?

The IUPAC name of 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine (CID 158611749) is 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine?

The canonical SMILES for 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine is CC(C)(C)c1cc(Nc2ccc(Sc3ccncc3)cc2)nc(N)n1.CCc1cc(Nc2ccc(Sc3ccncc3)cc2)nc(N)n1.Cc1nc(N)nc(Nc2ccc(Sc3ccncc3)cc2)c1Cl.Cc1nc(N)nc(Nc2ccc3c(ccn3-c3ccncc3)c2)c1Cl.Nc1nc2c(c(Nc3ccc(Sc4ccncc4)c(F)c3)n1)CCCCC2.

What is the InChIKey of 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine?

The InChIKey is HWXNULIFUCKCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5S.C19H21N5S.C18H15ClN6.C17H17N5S.C16H14ClN5S/c21-16-12-13(6-7-18(16)27-14-8-10-23-11-9-14)24-19-15-4-2-1-3-5-17(15)25-20(22)26-19;1-19(2,3)16-12-17(24-18(20)23-16)22-13-4-6-14(7-5-13)25-15-8-10-21-11-9-15;1-11-16(19)17(24-18(20)22-11)23-13-2-3-15-12(10-13)6-9-25(15)14-4-7-21-8-5-14;1-2-12-11-16(22-17(18)21-12)20-13-3-5-14(6-4-13)23-15-7-9-19-10-8-15;1-10-14(17)15(22-16(18)20-10)21-11-2-4-12(5-3-11)23-13-6-8-19-9-7-13/h6-12H,1-5H2,(H3,22,24,25,26);4-12H,1-3H3,(H3,20,22,23,24);2-10H,1H3,(H3,20,22,23,24);3-11H,2H2,1H3,(H3,18,20,21,22);2-9H,1H3,(H3,18,20,21,22).

What are the key properties of 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine?

6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine has a molecular weight of 1751.04 g/mol, XLogP of 21.73, 20 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(1-pyridin-4-ylindol-5-yl)pyrimidine-2,4-diamine;5-chloro-6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-diamine is sourced from PubChem (CID 158611749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).