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

C36H36F2N10S2 — CID 157273268

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
SMILESCC(C)(C)c1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.CCc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1
InChIInChI=1S/C19H20FN5S.C17H16FN5S/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/h4-11H,1-3H3,(H3,21,23,24,25);3-10H,2H2,1H3,(H3,19,21,22,23)
InChIKeyAYUCIGNIMYTQCR-UHFFFAOYSA-N
MW710.88 g/mol
LogP8.84
Rot. Bonds9

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

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 (PubChem CID 157273268) has the molecular formula C36H36F2N10S2 and a molecular weight of 710.88 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.

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
PubChem CID157273268
Molecular FormulaC36H36F2N10S2
Molecular Weight710.88 g/mol
Exact Mass710.25
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
SMILESCC(C)(C)c1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.CCc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1
InChIInChI=1S/C19H20FN5S.C17H16FN5S/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/h4-11H,1-3H3,(H3,21,23,24,25);3-10H,2H2,1H3,(H3,19,21,22,23)
InChIKeyAYUCIGNIMYTQCR-UHFFFAOYSA-N
XLogP8.84
TPSA153.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 58.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 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

N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972768
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methylpyrimidine-2,4-diamine
CID 9797449
6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 20819948
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 22324316
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 10126444
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 10150126
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
CID 10172035
6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N,4-N-dipropylpyrimidine-2,4,6-triamine
CID 10194481
6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-propan-2-ylpyrimidine-2,4,6-triamine
CID 10215736
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 10236874
4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 10237801
4-N-[(2R)-2-aminocyclohexyl]-6-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
CID 10238078

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?
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 (CID 157273268) 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.
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?
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 is CC(C)(C)c1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.CCc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)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?
The InChIKey is AYUCIGNIMYTQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5S.C17H16FN5S/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/h4-11H,1-3H3,(H3,21,23,24,25);3-10H,2H2,1H3,(H3,19,21,22,23).
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?
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 has a molecular weight of 710.88 g/mol, XLogP of 8.84, 9 rotatable bonds, 4 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 157273268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).