3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C121H142BBr2Cl5F15N29O8 — CID 165037640

IUPAC3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(Cl)nc2c1cc(Br)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(Cl)nc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(Cl)nc2c1cc(C1CCNCC1)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2C)c1cc(N)cc(C(F)(F)F)c1.Cn1c(Br)cc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C26H30ClF3N6O2.C26H31F3N6O2.C21H24ClF3N6.C16H28BNO4.C16H14BrClF3N5.C9H11F3N2.C7H4BrCl2N3/c1-14(16-10-17(26(28,29)30)12-18(31)11-16)32-21-19-13-20(35(5)22(19)34-23(27)33-21)15-6-8-36(9-7-15)24(37)38-25(2,3)4;1-15(17-10-18(26(27,28)29)12-19(30)11-17)33-22-20-13-21(34(5)23(20)32-14-31-22)16-6-8-35(9-7-16)24(36)37-25(2,3)4;1-11(13-7-14(21(23,24)25)9-15(26)8-13)28-18-16-10-17(12-3-5-27-6-4-12)31(2)19(16)30-20(22)29-18;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-7(8-3-9(16(19,20)21)5-10(22)4-8)23-13-11-6-12(17)26(2)14(11)25-15(18)24-13;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;1-13-4(8)2-3-5(9)11-7(10)12-6(3)13/h6,10-14H,7-9,31H2,1-5H3,(H,32,33,34);6,10-15H,7-9,30H2,1-5H3,(H,31,32,33);7-12,27H,3-6,26H2,1-2H3,(H,28,29,30);8H,9-11H2,1-7H3;3-7H,22H2,1-2H3,(H,23,24,25);2-5H,13-14H2,1H3;2H,1H3/t14-;15-;11-;;7-;5-;/m111.11./s1
InChIKeyNQBUWVBQGHWMOY-CXTSXYSPSA-N
MW2763.52 g/mol
LogP30.74
Rot. Bonds17

About 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 165037640) has the molecular formula C121H142BBr2Cl5F15N29O8 and a molecular weight of 2763.52 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID165037640
Molecular FormulaC121H142BBr2Cl5F15N29O8
Molecular Weight2763.52 g/mol
Exact Mass2757.83
IUPAC Name3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(Cl)nc2c1cc(Br)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(Cl)nc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(Cl)nc2c1cc(C1CCNCC1)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2C)c1cc(N)cc(C(F)(F)F)c1.Cn1c(Br)cc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C26H30ClF3N6O2.C26H31F3N6O2.C21H24ClF3N6.C16H28BNO4.C16H14BrClF3N5.C9H11F3N2.C7H4BrCl2N3/c1-14(16-10-17(26(28,29)30)12-18(31)11-16)32-21-19-13-20(35(5)22(19)34-23(27)33-21)15-6-8-36(9-7-15)24(37)38-25(2,3)4;1-15(17-10-18(26(27,28)29)12-19(30)11-17)33-22-20-13-21(34(5)23(20)32-14-31-22)16-6-8-35(9-7-16)24(36)37-25(2,3)4;1-11(13-7-14(21(23,24)25)9-15(26)8-13)28-18-16-10-17(12-3-5-27-6-4-12)31(2)19(16)30-20(22)29-18;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-7(8-3-9(16(19,20)21)5-10(22)4-8)23-13-11-6-12(17)26(2)14(11)25-15(18)24-13;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;1-13-4(8)2-3-5(9)11-7(10)12-6(3)13/h6,10-14H,7-9,31H2,1-5H3,(H,32,33,34);6,10-15H,7-9,30H2,1-5H3,(H,31,32,33);7-12,27H,3-6,26H2,1-2H3,(H,28,29,30);8H,9-11H2,1-7H3;3-7H,22H2,1-2H3,(H,23,24,25);2-5H,13-14H2,1H3;2H,1H3/t14-;15-;11-;;7-;5-;/m111.11./s1
InChIKeyNQBUWVBQGHWMOY-CXTSXYSPSA-N
XLogP30.74
TPSA476.90 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms181
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002763.52
LogP ≤ 530.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 165037640) is 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(Cl)nc2c1cc(Br)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(Cl)nc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(Cl)nc2c1cc(C1CCNCC1)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2C)c1cc(N)cc(C(F)(F)F)c1.Cn1c(Br)cc2c(Cl)nc(Cl)nc21.
What is the InChIKey of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NQBUWVBQGHWMOY-CXTSXYSPSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2.C26H31F3N6O2.C21H24ClF3N6.C16H28BNO4.C16H14BrClF3N5.C9H11F3N2.C7H4BrCl2N3/c1-14(16-10-17(26(28,29)30)12-18(31)11-16)32-21-19-13-20(35(5)22(19)34-23(27)33-21)15-6-8-36(9-7-15)24(37)38-25(2,3)4;1-15(17-10-18(26(27,28)29)12-19(30)11-17)33-22-20-13-21(34(5)23(20)32-14-31-22)16-6-8-35(9-7-16)24(36)37-25(2,3)4;1-11(13-7-14(21(23,24)25)9-15(26)8-13)28-18-16-10-17(12-3-5-27-6-4-12)31(2)19(16)30-20(22)29-18;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-7(8-3-9(16(19,20)21)5-10(22)4-8)23-13-11-6-12(17)26(2)14(11)25-15(18)24-13;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;1-13-4(8)2-3-5(9)11-7(10)12-6(3)13/h6,10-14H,7-9,31H2,1-5H3,(H,32,33,34);6,10-15H,7-9,30H2,1-5H3,(H,31,32,33);7-12,27H,3-6,26H2,1-2H3,(H,28,29,30);8H,9-11H2,1-7H3;3-7H,22H2,1-2H3,(H,23,24,25);2-5H,13-14H2,1H3;2H,1H3/t14-;15-;11-;;7-;5-;/m111.11./s1.
What are the key properties of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 2763.52 g/mol, XLogP of 30.74, 17 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-2,4-dichloro-7-methylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 165037640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).