6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane

C52H52F3N15S3 — CID 158187908

IUPAC6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane
SMILESC.CC(C)(C)c1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.CCc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.Nc1nccc(Nc2ccc(Sc3ccncc3)c(F)c2)n1
InChIInChI=1S/C19H20FN5S.C17H16FN5S.C15H12FN5S.CH4/c1-19(2,3)16-11-17(25-18(21)24-16)23-12-4-5-15(14(20)10-12)26-13-6-8-22-9-7-13;1-2-11-10-16(23-17(19)22-11)21-12-3-4-15(14(18)9-12)24-13-5-7-20-8-6-13;16-12-9-10(20-14-5-8-19-15(17)21-14)1-2-13(12)22-11-3-6-18-7-4-11;/h4-11H,1-3H3,(H3,21,23,24,25);3-10H,2H2,1H3,(H3,19,21,22,23);1-9H,(H3,17,19,20,21);1H4
InChIKeyFZJHVNOGYOXBOJ-UHFFFAOYSA-N
MW1040.29 g/mol
LogP12.96
Rot. Bonds13

About 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane

6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane (PubChem CID 158187908) has the molecular formula C52H52F3N15S3 and a molecular weight of 1040.29 g/mol. Its IUPAC name is 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane.

Molecular Properties

Compound Name6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane
PubChem CID158187908
Molecular FormulaC52H52F3N15S3
Molecular Weight1040.29 g/mol
Exact Mass1039.36
IUPAC Name6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane
SMILESC.CC(C)(C)c1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.CCc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.Nc1nccc(Nc2ccc(Sc3ccncc3)c(F)c2)n1
InChIInChI=1S/C19H20FN5S.C17H16FN5S.C15H12FN5S.CH4/c1-19(2,3)16-11-17(25-18(21)24-16)23-12-4-5-15(14(20)10-12)26-13-6-8-22-9-7-13;1-2-11-10-16(23-17(19)22-11)21-12-3-4-15(14(18)9-12)24-13-5-7-20-8-6-13;16-12-9-10(20-14-5-8-19-15(17)21-14)1-2-13(12)22-11-3-6-18-7-4-11;/h4-11H,1-3H3,(H3,21,23,24,25);3-10H,2H2,1H3,(H3,19,21,22,23);1-9H,(H3,17,19,20,21);1H4
InChIKeyFZJHVNOGYOXBOJ-UHFFFAOYSA-N
XLogP12.96
TPSA230.16 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001040.29
LogP ≤ 512.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
CID 142841309
6-(2,3-dihydroindol-1-yl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 10151224
4-N-(4-bromo-3-fluorophenyl)pyrimidine-2,4-diamine
CID 80843375
4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 80755292
tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 142841316
4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;6-pyridin-3-yl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-pyridin-4-yl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 162050755
4-N-[4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 174921115
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696
4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80842205
6-chloro-4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
CID 157437823
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112903406
4-N-(3-chloro-4-pyridin-4-ylsulfanylphenyl)-6-methylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methylpyrimidine-2,4-diamine;4-methyl-N-phenyl-6-[(1-pyridin-4-ylindol-5-yl)methyl]pyrimidin-2-amine;4-methyl-6-[(1-pyridin-4-ylindol-5-yl)methyl]pyrimidin-2-amine;6-methyl-4-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]pyrimidine-2,4-diamine
CID 160577881

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane?
The IUPAC name of 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane (CID 158187908) is 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane.
What is the SMILES notation for 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane?
The canonical SMILES for 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane is C.CC(C)(C)c1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.CCc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.Nc1nccc(Nc2ccc(Sc3ccncc3)c(F)c2)n1.
What is the InChIKey of 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane?
The InChIKey is FZJHVNOGYOXBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5S.C17H16FN5S.C15H12FN5S.CH4/c1-19(2,3)16-11-17(25-18(21)24-16)23-12-4-5-15(14(20)10-12)26-13-6-8-22-9-7-13;1-2-11-10-16(23-17(19)22-11)21-12-3-4-15(14(18)9-12)24-13-5-7-20-8-6-13;16-12-9-10(20-14-5-8-19-15(17)21-14)1-2-13(12)22-11-3-6-18-7-4-11;/h4-11H,1-3H3,(H3,21,23,24,25);3-10H,2H2,1H3,(H3,19,21,22,23);1-9H,(H3,17,19,20,21);1H4.
What are the key properties of 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane?
6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane has a molecular weight of 1040.29 g/mol, XLogP of 12.96, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane is sourced from PubChem (CID 158187908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).