3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine

C110H122ClF5N32O6S5 — CID 159375141

IUPAC3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESCN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(Cl)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(C#N)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(C(F)(F)F)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(N(C)C)c3)n2)CC1.COc1cc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)ccc1F
InChIInChI=1S/C23H29N7OS.C22H23F3N6OS.C22H25FN6O2S.C22H23N7OS.C21H22ClFN6OS/c1-28(2)18-6-4-5-17(13-18)16-31-22-20(32-19-7-8-21(24)25-14-19)15-26-23(27-22)30-11-9-29(3)10-12-30;1-30-7-9-31(10-8-30)21-28-13-18(33-17-5-6-19(26)27-12-17)20(29-21)32-14-15-3-2-4-16(11-15)22(23,24)25;1-28-7-9-29(10-8-28)22-26-13-19(32-16-4-6-20(24)25-12-16)21(27-22)31-14-15-3-5-17(23)18(11-15)30-2;1-28-7-9-29(10-8-28)22-26-14-19(31-18-5-6-20(24)25-13-18)21(27-22)30-15-17-4-2-3-16(11-17)12-23;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/h4-8,13-15H,9-12,16H2,1-3H3,(H2,24,25);2-6,11-13H,7-10,14H2,1H3,(H2,26,27);3-6,11-13H,7-10,14H2,1-2H3,(H2,24,25);2-6,11,13-14H,7-10,15H2,1H3,(H2,24,25);2-5,10-12H,6-9,13H2,1H3,(H2,24,25)
InChIKeyLKFHXKCXYMABRB-UHFFFAOYSA-N
MW2279.18 g/mol
LogP16.58
Rot. Bonds32

About 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine

3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine (PubChem CID 159375141) has the molecular formula C110H122ClF5N32O6S5 and a molecular weight of 2279.18 g/mol. Its IUPAC name is 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine.

Molecular Properties

Compound Name3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine
PubChem CID159375141
Molecular FormulaC110H122ClF5N32O6S5
Molecular Weight2279.18 g/mol
Exact Mass2276.84
IUPAC Name3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESCN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(Cl)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(C#N)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(C(F)(F)F)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(N(C)C)c3)n2)CC1.COc1cc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)ccc1F
InChIInChI=1S/C23H29N7OS.C22H23F3N6OS.C22H25FN6O2S.C22H23N7OS.C21H22ClFN6OS/c1-28(2)18-6-4-5-17(13-18)16-31-22-20(32-19-7-8-21(24)25-14-19)15-26-23(27-22)30-11-9-29(3)10-12-30;1-30-7-9-31(10-8-30)21-28-13-18(33-17-5-6-19(26)27-12-17)20(29-21)32-14-15-3-2-4-16(11-15)22(23,24)25;1-28-7-9-29(10-8-28)22-26-13-19(32-16-4-6-20(24)25-12-16)21(27-22)31-14-15-3-5-17(23)18(11-15)30-2;1-28-7-9-29(10-8-28)22-26-14-19(31-18-5-6-20(24)25-13-18)21(27-22)30-15-17-4-2-3-16(11-17)12-23;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/h4-8,13-15H,9-12,16H2,1-3H3,(H2,24,25);2-6,11-13H,7-10,14H2,1H3,(H2,26,27);3-6,11-13H,7-10,14H2,1-2H3,(H2,24,25);2-6,11,13-14H,7-10,15H2,1H3,(H2,24,25);2-5,10-12H,6-9,13H2,1H3,(H2,24,25)
InChIKeyLKFHXKCXYMABRB-UHFFFAOYSA-N
XLogP16.58
TPSA438.26 Ų
H-Bond Donors5
H-Bond Acceptors43
Rotatable Bonds32
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002279.18
LogP ≤ 516.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1043

Analyze 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine?
The IUPAC name of 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine (CID 159375141) is 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine.
What is the SMILES notation for 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine?
The canonical SMILES for 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine is CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)c(Cl)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(C#N)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(C(F)(F)F)c3)n2)CC1.CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(N(C)C)c3)n2)CC1.COc1cc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)ccc1F.
What is the InChIKey of 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine?
The InChIKey is LKFHXKCXYMABRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS.C22H23F3N6OS.C22H25FN6O2S.C22H23N7OS.C21H22ClFN6OS/c1-28(2)18-6-4-5-17(13-18)16-31-22-20(32-19-7-8-21(24)25-14-19)15-26-23(27-22)30-11-9-29(3)10-12-30;1-30-7-9-31(10-8-30)21-28-13-18(33-17-5-6-19(26)27-12-17)20(29-21)32-14-15-3-2-4-16(11-15)22(23,24)25;1-28-7-9-29(10-8-28)22-26-13-19(32-16-4-6-20(24)25-12-16)21(27-22)31-14-15-3-5-17(23)18(11-15)30-2;1-28-7-9-29(10-8-28)22-26-14-19(31-18-5-6-20(24)25-13-18)21(27-22)30-15-17-4-2-3-16(11-17)12-23;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/h4-8,13-15H,9-12,16H2,1-3H3,(H2,24,25);2-6,11-13H,7-10,14H2,1H3,(H2,26,27);3-6,11-13H,7-10,14H2,1-2H3,(H2,24,25);2-6,11,13-14H,7-10,15H2,1H3,(H2,24,25);2-5,10-12H,6-9,13H2,1H3,(H2,24,25).
What are the key properties of 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine?
3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine has a molecular weight of 2279.18 g/mol, XLogP of 16.58, 32 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(6-amino-3-pyridinyl)sulfanyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]benzonitrile;5-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(4-fluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine is sourced from PubChem (CID 159375141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).