3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine

C104H105Br6Cl9F9N31O5S2 — CID 165101536

About 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine

3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine (PubChem CID 165101536) has the molecular formula C104H105Br6Cl9F9N31O5S2 and a molecular weight of 2902.81 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine.

Molecular Properties

• Compound Name: 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine
• PubChem CID: 165101536
• Molecular Formula: C104H105Br6Cl9F9N31O5S2
• Molecular Weight: 2902.81 g/mol
• Exact Mass: 2891.05
• IUPAC Name: 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine
• SMILES: CN1CCNCC1.C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.Cc1nc(Cl)c2cc(Br)[nH]c2n1.Cc1nc(Cl)c2cc(Br)n(C)c2n1.Cc1nc(Cl)c2cc(Br)n(S(=O)(=O)c3ccccc3)c2n1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(Cl)c2ccn(S(=O)(=O)c3ccccc3)c2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(Br)n(C)c2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CCN(C)CC3)n(C)c2n1.ClC(Cl)(Br)C(Cl)(Cl)Br
• InChI: InChI=1S/C23H28F3N7O.C17H17BrF3N5.C13H9BrClN3O2S.C13H10ClN3O2S.C9H11F3N2.C8H7BrClN3.C7H5BrClN3.C7H6ClN3.C5H12N2.C2Br2Cl4/c1-13(15-9-16(23(24,25)26)11-17(27)10-15)28-20-18-12-19(32(4)21(18)30-14(2)29-20)22(34)33-7-5-31(3)6-8-33;1-8(10-4-11(17(19,20)21)6-12(22)5-10)23-15-13-7-14(18)26(3)16(13)25-9(2)24-15;1-8-16-12(15)10-7-11(14)18(13(10)17-8)21(19,20)9-5-3-2-4-6-9;1-9-15-12(14)11-7-8-17(13(11)16-9)20(18,19)10-5-3-2-4-6-10;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;1-4-11-7(10)5-3-6(9)13(2)8(5)12-4;1-3-10-6(9)4-2-5(8)12-7(4)11-3;1-4-10-6(8)5-2-3-9-7(5)11-4;1-7-4-2-6-3-5-7;3-1(5,6)2(4,7)8/h9-13H,5-8,27H2,1-4H3,(H,28,29,30);4-8H,22H2,1-3H3,(H,23,24,25);2-7H,1H3;2-8H,1H3;2-5H,13-14H2,1H3;3H,1-2H3;2H,1H3,(H,10,11,12);2-3H,1H3,(H,9,10,11);6H,2-5H2,1H3;/t13-;8-;;;5-;;;;;/m11..1...../s1
• InChIKey: YKHOQIHOFLHBMM-OKAIRQCVSA-N
• XLogP: 27.44
• TPSA: 471.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 13
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2902.81
LogP ≤ 5	27.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine?

The IUPAC name of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine (CID 165101536) is 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine.

What is the SMILES notation for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine?

The canonical SMILES for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine is CN1CCNCC1.C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.Cc1nc(Cl)c2cc(Br)[nH]c2n1.Cc1nc(Cl)c2cc(Br)n(C)c2n1.Cc1nc(Cl)c2cc(Br)n(S(=O)(=O)c3ccccc3)c2n1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(Cl)c2ccn(S(=O)(=O)c3ccccc3)c2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(Br)n(C)c2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CCN(C)CC3)n(C)c2n1.ClC(Cl)(Br)C(Cl)(Cl)Br.

What is the InChIKey of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine?

The InChIKey is YKHOQIHOFLHBMM-OKAIRQCVSA-N. The full InChI is InChI=1S/C23H28F3N7O.C17H17BrF3N5.C13H9BrClN3O2S.C13H10ClN3O2S.C9H11F3N2.C8H7BrClN3.C7H5BrClN3.C7H6ClN3.C5H12N2.C2Br2Cl4/c1-13(15-9-16(23(24,25)26)11-17(27)10-15)28-20-18-12-19(32(4)21(18)30-14(2)29-20)22(34)33-7-5-31(3)6-8-33;1-8(10-4-11(17(19,20)21)6-12(22)5-10)23-15-13-7-14(18)26(3)16(13)25-9(2)24-15;1-8-16-12(15)10-7-11(14)18(13(10)17-8)21(19,20)9-5-3-2-4-6-9;1-9-15-12(14)11-7-8-17(13(11)16-9)20(18,19)10-5-3-2-4-6-10;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;1-4-11-7(10)5-3-6(9)13(2)8(5)12-4;1-3-10-6(9)4-2-5(8)12-7(4)11-3;1-4-10-6(8)5-2-3-9-7(5)11-4;1-7-4-2-6-3-5-7;3-1(5,6)2(4,7)8/h9-13H,5-8,27H2,1-4H3,(H,28,29,30);4-8H,22H2,1-3H3,(H,23,24,25);2-7H,1H3;2-8H,1H3;2-5H,13-14H2,1H3;3H,1-2H3;2H,1H3,(H,10,11,12);2-3H,1H3,(H,9,10,11);6H,2-5H2,1H3;/t13-;8-;;;5-;;;;;/m11..1...../s1.

What are the key properties of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine?

3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine has a molecular weight of 2902.81 g/mol, XLogP of 27.44, 13 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2,7-dimethylpyrrolo[2,3-d]pyrimidine;6-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane;1-methylpiperazine is sourced from PubChem (CID 165101536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).