6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine

C99H112ClN19O7S — CID 159947335

IUPAC6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine
SMILESCc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3N)ncn2)c1.Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CSCCC(=O)OC(C)(C)C)c3)ncn2)c1.Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])ncn2)c1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1
InChIInChI=1S/C38H45N5O3S.C23H25N5O2.C23H27N5.C15H15ClN4O2/c1-27-10-8-11-28(20-27)24-39-35-23-34(40-26-41-35)32-22-31(43-17-6-5-7-18-43)14-15-33(32)42-37(45)30-13-9-12-29(21-30)25-47-19-16-36(44)46-38(2,3)4;1-17-6-5-7-18(12-17)15-24-23-14-21(25-16-26-23)20-13-19(8-9-22(20)28(29)30)27-10-3-2-4-11-27;1-17-6-5-7-18(12-17)15-25-23-14-22(26-16-27-23)20-13-19(8-9-21(20)24)28-10-3-2-4-11-28;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19/h8-15,20-23,26H,5-7,16-19,24-25H2,1-4H3,(H,42,45)(H,39,40,41);5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,24,25,26);5-9,12-14,16H,2-4,10-11,15,24H2,1H3,(H,25,26,27);4-5,8-10H,1-3,6-7H2
InChIKeyOBQRLKNDGBHMMP-UHFFFAOYSA-N
MW1747.63 g/mol
LogP21.57
Rot. Bonds26

About 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine

6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine (PubChem CID 159947335) has the molecular formula C99H112ClN19O7S and a molecular weight of 1747.63 g/mol. Its IUPAC name is 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine
PubChem CID159947335
Molecular FormulaC99H112ClN19O7S
Molecular Weight1747.63 g/mol
Exact Mass1745.84
IUPAC Name6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine
SMILESCc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3N)ncn2)c1.Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CSCCC(=O)OC(C)(C)C)c3)ncn2)c1.Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])ncn2)c1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1
InChIInChI=1S/C38H45N5O3S.C23H25N5O2.C23H27N5.C15H15ClN4O2/c1-27-10-8-11-28(20-27)24-39-35-23-34(40-26-41-35)32-22-31(43-17-6-5-7-18-43)14-15-33(32)42-37(45)30-13-9-12-29(21-30)25-47-19-16-36(44)46-38(2,3)4;1-17-6-5-7-18(12-17)15-24-23-14-21(25-16-26-23)20-13-19(8-9-22(20)28(29)30)27-10-3-2-4-11-27;1-17-6-5-7-18(12-17)15-25-23-14-22(26-16-27-23)20-13-19(8-9-21(20)24)28-10-3-2-4-11-28;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19/h8-15,20-23,26H,5-7,16-19,24-25H2,1-4H3,(H,42,45)(H,39,40,41);5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,24,25,26);5-9,12-14,16H,2-4,10-11,15,24H2,1H3,(H,25,26,27);4-5,8-10H,1-3,6-7H2
InChIKeyOBQRLKNDGBHMMP-UHFFFAOYSA-N
XLogP21.57
TPSA319.87 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001747.63
LogP ≤ 521.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine with MolForge

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Related Compounds

Tert-butyl 3-((3-((4-(piperidin-1-yl)-2-(6-((3-(trifluoromethyl)benzyl)amino)pyrimidin-4-yl)phenyl)carbamoyl)benzyl)thio)propanoate
CID 66586735
Tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
CID 66586770
1-(2-Amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine
CID 157351677
6-(2-amino-5-piperidin-1-ylphenyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 157637931
6-(2-amino-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;1-[3-(trifluoromethyl)phenyl]ethanamine;1-[3-(trifluoromethyl)phenyl]ethanone
CID 158093629
6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 159022005
Tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 159646409
tert-butyl 3-[(3-carbonochloridoylphenyl)methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 160031884
6-(2-amino-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 161442896
Tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 161688394
tert-butyl (3-carbonochloridoylphenyl)methylsulfanylformate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4,6-dichloropyrimidine;3-[(2-methylpropan-2-yl)oxycarbonylsulfanylmethyl]benzoic acid;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 161763479
6-(2-amino-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;3-(trifluoromethyl)benzamide;1-[3-(trifluoromethyl)phenyl]ethanone
CID 161792599

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine (CID 159947335) is 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine is Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3N)ncn2)c1.Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CSCCC(=O)OC(C)(C)C)c3)ncn2)c1.Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])ncn2)c1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.
What is the InChIKey of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
The InChIKey is OBQRLKNDGBHMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O3S.C23H25N5O2.C23H27N5.C15H15ClN4O2/c1-27-10-8-11-28(20-27)24-39-35-23-34(40-26-41-35)32-22-31(43-17-6-5-7-18-43)14-15-33(32)42-37(45)30-13-9-12-29(21-30)25-47-19-16-36(44)46-38(2,3)4;1-17-6-5-7-18(12-17)15-24-23-14-21(25-16-26-23)20-13-19(8-9-22(20)28(29)30)27-10-3-2-4-11-27;1-17-6-5-7-18(12-17)15-25-23-14-22(26-16-27-23)20-13-19(8-9-21(20)24)28-10-3-2-4-11-28;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19/h8-15,20-23,26H,5-7,16-19,24-25H2,1-4H3,(H,42,45)(H,39,40,41);5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,24,25,26);5-9,12-14,16H,2-4,10-11,15,24H2,1H3,(H,25,26,27);4-5,8-10H,1-3,6-7H2.
What are the key properties of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine has a molecular weight of 1747.63 g/mol, XLogP of 21.57, 26 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;tert-butyl 3-[[3-[[2-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 159947335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).