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

C95H100F9N15O6S2 — CID 161442896

IUPAC6-(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
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1.Nc1ccc(N2CCCCC2)cc1-c1cc(NCc2cccc(C(F)(F)F)c2)ncn1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C38H42F3N5O3S.C34H34F3N5O3S.C23H24F3N5/c1-37(2,3)49-35(47)15-18-50-24-27-10-7-11-28(19-27)36(48)45-32-14-13-30(46-16-5-4-6-17-46)21-31(32)33-22-34(44-25-43-33)42-23-26-9-8-12-29(20-26)38(39,40)41;35-34(36,37)26-9-5-6-23(17-26)20-38-31-19-30(39-22-40-31)28-18-27(42-13-2-1-3-14-42)10-11-29(28)41-33(45)25-8-4-7-24(16-25)21-46-15-12-32(43)44;24-23(25,26)17-6-4-5-16(11-17)14-28-22-13-21(29-15-30-22)19-12-18(7-8-20(19)27)31-9-2-1-3-10-31/h7-14,19-22,25H,4-6,15-18,23-24H2,1-3H3,(H,45,48)(H,42,43,44);4-11,16-19,22H,1-3,12-15,20-21H2,(H,41,45)(H,43,44)(H,38,39,40);4-8,11-13,15H,1-3,9-10,14,27H2,(H,28,29,30)
InChIKeyVZNAOHCNRQXRSN-UHFFFAOYSA-N
MW1783.06 g/mol
LogP22.05
Rot. Bonds29

About 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

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 (PubChem CID 161442896) has the molecular formula C95H100F9N15O6S2 and a molecular weight of 1783.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID161442896
Molecular FormulaC95H100F9N15O6S2
Molecular Weight1783.06 g/mol
Exact Mass1781.73
IUPAC Name6-(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
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1.Nc1ccc(N2CCCCC2)cc1-c1cc(NCc2cccc(C(F)(F)F)c2)ncn1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C38H42F3N5O3S.C34H34F3N5O3S.C23H24F3N5/c1-37(2,3)49-35(47)15-18-50-24-27-10-7-11-28(19-27)36(48)45-32-14-13-30(46-16-5-4-6-17-46)21-31(32)33-22-34(44-25-43-33)42-23-26-9-8-12-29(20-26)38(39,40)41;35-34(36,37)26-9-5-6-23(17-26)20-38-31-19-30(39-22-40-31)28-18-27(42-13-2-1-3-14-42)10-11-29(28)41-33(45)25-8-4-7-24(16-25)21-46-15-12-32(43)44;24-23(25,26)17-6-4-5-16(11-17)14-28-22-13-21(29-15-30-22)19-12-18(7-8-20(19)27)31-9-2-1-3-10-31/h7-14,19-22,25H,4-6,15-18,23-24H2,1-3H3,(H,45,48)(H,42,43,44);4-11,16-19,22H,1-3,12-15,20-21H2,(H,41,45)(H,43,44)(H,38,39,40);4-8,11-13,15H,1-3,9-10,14,27H2,(H,28,29,30)
InChIKeyVZNAOHCNRQXRSN-UHFFFAOYSA-N
XLogP22.05
TPSA270.97 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001783.06
LogP ≤ 522.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-(3-(4-(Piperidin-1-yl)-2-(5-(3-(trifluoromethyl)phenyl)pyrimidin-2-yl-carbamoyl)phenylcarbamoyl)benzylthio)propanoic acid
CID 56602397
3-[[3-[[4-Piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56649422
3-((3-((4-(Piperidin-1-yl)-2-(6-((3-(trifluoromethyl)benzyl)amino)-pyrimidin-4-yl)phenyl)carbamoyl)benzyl)thio)propanoic acid
CID 56967018
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
3-[[3-[[4-Piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66587934
Tert-butyl 3-(3-(4-(piperidin-1-yl)-2-(5-(3-(trifluoromethyl)phenyl)pyrimidin-2-ylcarbamoyl)phenylcarbamoyl)benzylthio)propanoate
CID 66588012
Tert-butyl 3-(3-(4-(piperidin-1-yl)-2-(6-(1-(3-(trifluoromethyl)phenyl)-ethylamino)pyrimidin-4-yl)phenylcarbamoyl)benzylthio)propanoate
CID 66588118
3-(3-(4-(Piperidin-1-yl)-2-(6-(1-(3-(trifluoromethyl)phenyl)ethylamino)-pyrimidin-4-yl)phenylcarbamoyl)benzylthio)propanoic acid
CID 66588123
3-[[3-[[2-[6-[[4-Chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66588201
3-[[3-[[4-Piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 69631950
3-[[3-[[2-[6-[[3-(Fluoromethyl)phenyl]methylcarbamoyl]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 117795491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1.Nc1ccc(N2CCCCC2)cc1-c1cc(NCc2cccc(C(F)(F)F)c2)ncn1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1.
What is the InChIKey of 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?
The InChIKey is VZNAOHCNRQXRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N5O3S.C34H34F3N5O3S.C23H24F3N5/c1-37(2,3)49-35(47)15-18-50-24-27-10-7-11-28(19-27)36(48)45-32-14-13-30(46-16-5-4-6-17-46)21-31(32)33-22-34(44-25-43-33)42-23-26-9-8-12-29(20-26)38(39,40)41;35-34(36,37)26-9-5-6-23(17-26)20-38-31-19-30(39-22-40-31)28-18-27(42-13-2-1-3-14-42)10-11-29(28)41-33(45)25-8-4-7-24(16-25)21-46-15-12-32(43)44;24-23(25,26)17-6-4-5-16(11-17)14-28-22-13-21(29-15-30-22)19-12-18(7-8-20(19)27)31-9-2-1-3-10-31/h7-14,19-22,25H,4-6,15-18,23-24H2,1-3H3,(H,45,48)(H,42,43,44);4-11,16-19,22H,1-3,12-15,20-21H2,(H,41,45)(H,43,44)(H,38,39,40);4-8,11-13,15H,1-3,9-10,14,27H2,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 1783.06 g/mol, XLogP of 22.05, 29 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161442896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).