5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine

C108H115BrClF9N30O7S5 — CID 158042716

IUPAC5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESCN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(Br)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(C(F)(F)F)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(Cl)c3)n2)CC1.COc1c(F)ccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)c1F.COc1ccc(F)c(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)c1
InChIInChI=1S/C22H22F4N6OS.C22H24F2N6O2S.C22H25FN6O2S.C21H22BrFN6OS.C21H22ClFN6OS/c1-31-6-8-32(9-7-31)21-29-12-18(34-15-3-5-19(27)28-11-15)20(30-21)33-13-14-2-4-17(23)16(10-14)22(24,25)26;1-29-7-9-30(10-8-29)22-27-12-17(33-15-4-6-18(25)26-11-15)21(28-22)32-13-14-3-5-16(23)20(31-2)19(14)24;1-28-7-9-29(10-8-28)22-26-13-19(32-17-4-6-20(24)25-12-17)21(27-22)31-14-15-11-16(30-2)3-5-18(15)23;2*1-28-6-8-29(9-7-28)21-26-12-18(31-15-3-5-19(24)25-11-15)20(27-21)30-13-14-2-4-17(23)16(22)10-14/h2-5,10-12H,6-9,13H2,1H3,(H2,27,28);3-6,11-12H,7-10,13H2,1-2H3,(H2,25,26);3-6,11-13H,7-10,14H2,1-2H3,(H2,24,25);2*2-5,10-12H,6-9,13H2,1H3,(H2,24,25)
InChIKeyFINUVRQATSKDME-UHFFFAOYSA-N
MW2391.98 g/mol
LogP17.97
Rot. Bonds32

About 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine

5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine (PubChem CID 158042716) has the molecular formula C108H115BrClF9N30O7S5 and a molecular weight of 2391.98 g/mol. Its IUPAC name is 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine.

Molecular Properties

Compound Name5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
PubChem CID158042716
Molecular FormulaC108H115BrClF9N30O7S5
Molecular Weight2391.98 g/mol
Exact Mass2388.69
IUPAC Name5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESCN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(Br)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(C(F)(F)F)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(Cl)c3)n2)CC1.COc1c(F)ccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)c1F.COc1ccc(F)c(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)c1
InChIInChI=1S/C22H22F4N6OS.C22H24F2N6O2S.C22H25FN6O2S.C21H22BrFN6OS.C21H22ClFN6OS/c1-31-6-8-32(9-7-31)21-29-12-18(34-15-3-5-19(27)28-11-15)20(30-21)33-13-14-2-4-17(23)16(10-14)22(24,25)26;1-29-7-9-30(10-8-29)22-27-12-17(33-15-4-6-18(25)26-11-15)21(28-22)32-13-14-3-5-16(23)20(31-2)19(14)24;1-28-7-9-29(10-8-28)22-26-13-19(32-17-4-6-20(24)25-12-17)21(27-22)31-14-15-11-16(30-2)3-5-18(15)23;2*1-28-6-8-29(9-7-28)21-26-12-18(31-15-3-5-19(24)25-11-15)20(27-21)30-13-14-2-4-17(23)16(22)10-14/h2-5,10-12H,6-9,13H2,1H3,(H2,27,28);3-6,11-12H,7-10,13H2,1-2H3,(H2,25,26);3-6,11-13H,7-10,14H2,1-2H3,(H2,24,25);2*2-5,10-12H,6-9,13H2,1H3,(H2,24,25)
InChIKeyFINUVRQATSKDME-UHFFFAOYSA-N
XLogP17.97
TPSA420.46 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds32
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002391.98
LogP ≤ 517.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Analyze 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
The IUPAC name of 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine (CID 158042716) is 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine.
What is the SMILES notation for 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
The canonical SMILES for 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine is CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(Br)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(C(F)(F)F)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(Cl)c3)n2)CC1.COc1c(F)ccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)c1F.COc1ccc(F)c(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)c1.
What is the InChIKey of 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
The InChIKey is FINUVRQATSKDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6OS.C22H24F2N6O2S.C22H25FN6O2S.C21H22BrFN6OS.C21H22ClFN6OS/c1-31-6-8-32(9-7-31)21-29-12-18(34-15-3-5-19(27)28-11-15)20(30-21)33-13-14-2-4-17(23)16(10-14)22(24,25)26;1-29-7-9-30(10-8-29)22-27-12-17(33-15-4-6-18(25)26-11-15)21(28-22)32-13-14-3-5-16(23)20(31-2)19(14)24;1-28-7-9-29(10-8-28)22-26-13-19(32-17-4-6-20(24)25-12-17)21(27-22)31-14-15-11-16(30-2)3-5-18(15)23;2*1-28-6-8-29(9-7-28)21-26-12-18(31-15-3-5-19(24)25-11-15)20(27-21)30-13-14-2-4-17(23)16(22)10-14/h2-5,10-12H,6-9,13H2,1H3,(H2,27,28);3-6,11-12H,7-10,13H2,1-2H3,(H2,25,26);3-6,11-13H,7-10,14H2,1-2H3,(H2,24,25);2*2-5,10-12H,6-9,13H2,1H3,(H2,24,25).
What are the key properties of 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine has a molecular weight of 2391.98 g/mol, XLogP of 17.97, 32 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine is sourced from PubChem (CID 158042716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).