4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine

C100H117Cl3N20O9S — CID 161194401

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Cc4ccc5c(c4)OCCO5)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(Cc4ccc5c(c4)OCO5)n3)cc2)CC1.COc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)cc(OC)c1OC.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)CC(C)C)c1
InChIInChI=1S/C28H37N5O2S.C25H30ClN5O3.C24H26ClN5O2.C23H24ClN5O2/c1-21(2)19-36(34,35)20-24-7-5-6-23(16-24)17-27-22(3)18-29-28(31-27)30-25-8-10-26(11-9-25)33-14-12-32(4)13-15-33;1-30-9-11-31(12-10-30)19-7-5-18(6-8-19)28-25-27-16-20(26)21(29-25)13-17-14-22(32-2)24(34-4)23(15-17)33-3;1-29-8-10-30(11-9-29)19-5-3-18(4-6-19)27-24-26-16-20(25)21(28-24)14-17-2-7-22-23(15-17)32-13-12-31-22;1-28-8-10-29(11-9-28)18-5-3-17(4-6-18)26-23-25-14-19(24)20(27-23)12-16-2-7-21-22(13-16)31-15-30-21/h5-11,16,18,21H,12-15,17,19-20H2,1-4H3,(H,29,30,31);5-8,14-16H,9-13H2,1-4H3,(H,27,28,29);2-7,15-16H,8-14H2,1H3,(H,26,27,28);2-7,13-14H,8-12,15H2,1H3,(H,25,26,27)
InChIKeyUUDRTJBDWIVGBK-UHFFFAOYSA-N
MW1881.59 g/mol
LogP16.62
Rot. Bonds27

About 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine

4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 161194401) has the molecular formula C100H117Cl3N20O9S and a molecular weight of 1881.59 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine
PubChem CID161194401
Molecular FormulaC100H117Cl3N20O9S
Molecular Weight1881.59 g/mol
Exact Mass1878.81
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Cc4ccc5c(c4)OCCO5)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(Cc4ccc5c(c4)OCO5)n3)cc2)CC1.COc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)cc(OC)c1OC.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)CC(C)C)c1
InChIInChI=1S/C28H37N5O2S.C25H30ClN5O3.C24H26ClN5O2.C23H24ClN5O2/c1-21(2)19-36(34,35)20-24-7-5-6-23(16-24)17-27-22(3)18-29-28(31-27)30-25-8-10-26(11-9-25)33-14-12-32(4)13-15-33;1-30-9-11-31(12-10-30)19-7-5-18(6-8-19)28-25-27-16-20(26)21(29-25)13-17-14-22(32-2)24(34-4)23(15-17)33-3;1-29-8-10-30(11-9-29)19-5-3-18(4-6-19)27-24-26-16-20(25)21(28-24)14-17-2-7-22-23(15-17)32-13-12-31-22;1-28-8-10-29(11-9-28)18-5-3-17(4-6-18)26-23-25-14-19(24)20(27-23)12-16-2-7-21-22(13-16)31-15-30-21/h5-11,16,18,21H,12-15,17,19-20H2,1-4H3,(H,29,30,31);5-8,14-16H,9-13H2,1-4H3,(H,27,28,29);2-7,15-16H,8-14H2,1H3,(H,26,27,28);2-7,13-14H,8-12,15H2,1H3,(H,25,26,27)
InChIKeyUUDRTJBDWIVGBK-UHFFFAOYSA-N
XLogP16.62
TPSA275.91 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.59
LogP ≤ 516.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 162040981
5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-[(3-ethoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-[(3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 160329354

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine (CID 161194401) is 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Cc4ccc5c(c4)OCCO5)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(Cc4ccc5c(c4)OCO5)n3)cc2)CC1.COc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)cc(OC)c1OC.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)CC(C)C)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is UUDRTJBDWIVGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S.C25H30ClN5O3.C24H26ClN5O2.C23H24ClN5O2/c1-21(2)19-36(34,35)20-24-7-5-6-23(16-24)17-27-22(3)18-29-28(31-27)30-25-8-10-26(11-9-25)33-14-12-32(4)13-15-33;1-30-9-11-31(12-10-30)19-7-5-18(6-8-19)28-25-27-16-20(26)21(29-25)13-17-14-22(32-2)24(34-4)23(15-17)33-3;1-29-8-10-30(11-9-29)19-5-3-18(4-6-19)27-24-26-16-20(25)21(28-24)14-17-2-7-22-23(15-17)32-13-12-31-22;1-28-8-10-29(11-9-28)18-5-3-17(4-6-18)26-23-25-14-19(24)20(27-23)12-16-2-7-21-22(13-16)31-15-30-21/h5-11,16,18,21H,12-15,17,19-20H2,1-4H3,(H,29,30,31);5-8,14-16H,9-13H2,1-4H3,(H,27,28,29);2-7,15-16H,8-14H2,1H3,(H,26,27,28);2-7,13-14H,8-12,15H2,1H3,(H,25,26,27).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine?
4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 1881.59 g/mol, XLogP of 16.62, 27 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(2-methylpropylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 161194401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).