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

C112H132BBr2ClF15N29O4 — CID 164974924

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

3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (PubChem CID 164974924) has the molecular formula C112H132BBr2ClF15N29O4 and a molecular weight of 2439.53 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

• Compound Name: 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
• PubChem CID: 164974924
• Molecular Formula: C112H132BBr2ClF15N29O4
• Molecular Weight: 2439.53 g/mol
• Exact Mass: 2435.89
• IUPAC Name: 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
• SMILES: CN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2c1cc(Br)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.C[C@@H](Nc1ncnc2c1cc(C1=CCNCC1)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2c1cc(C1CCNCC1)n2C)c1cc(N)cc(C(F)(F)F)c1.Cn1c(Br)cc2c(Cl)ncnc21
• InChI: InChI=1S/C26H31F3N6O2.C21H25F3N6.C21H23F3N6.C16H15BrF3N5.C12H22BNO2.C9H11F3N2.C7H5BrClN3/c1-15(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;2*1-12(14-7-15(21(22,23)24)9-16(25)8-14)29-19-17-10-18(13-3-5-26-6-4-13)30(2)20(17)28-11-27-19;1-8(9-3-10(16(18,19)20)5-11(21)4-9)24-14-12-6-13(17)25(2)15(12)23-7-22-14;1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;1-12-5(8)2-4-6(9)10-3-11-7(4)12/h6,10-15H,7-9,30H2,1-5H3,(H,31,32,33);7-13,26H,3-6,25H2,1-2H3,(H,27,28,29);3,7-12,26H,4-6,25H2,1-2H3,(H,27,28,29);3-8H,21H2,1-2H3,(H,22,23,24);6H,7-9H2,1-5H3;2-5H,13-14H2,1H3;2-3H,1H3/t15-;2*12-;8-;;5-;/m1111.1./s1
• InChIKey: DQHYMRCQFPYGRQ-SNHOQMCLSA-N
• XLogP: 25.17
• TPSA: 433.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2439.53
LogP ≤ 5	25.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

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

The IUPAC name of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (CID 164974924) is 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.

What is the SMILES notation for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

The canonical SMILES for 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is CN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2c1cc(Br)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.C[C@@H](Nc1ncnc2c1cc(C1=CCNCC1)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2c1cc(C1CCNCC1)n2C)c1cc(N)cc(C(F)(F)F)c1.Cn1c(Br)cc2c(Cl)ncnc21.

What is the InChIKey of 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

The InChIKey is DQHYMRCQFPYGRQ-SNHOQMCLSA-N. The full InChI is InChI=1S/C26H31F3N6O2.C21H25F3N6.C21H23F3N6.C16H15BrF3N5.C12H22BNO2.C9H11F3N2.C7H5BrClN3/c1-15(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;2*1-12(14-7-15(21(22,23)24)9-16(25)8-14)29-19-17-10-18(13-3-5-26-6-4-13)30(2)20(17)28-11-27-19;1-8(9-3-10(16(18,19)20)5-11(21)4-9)24-14-12-6-13(17)25(2)15(12)23-7-22-14;1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;1-12-5(8)2-4-6(9)10-3-11-7(4)12/h6,10-15H,7-9,30H2,1-5H3,(H,31,32,33);7-13,26H,3-6,25H2,1-2H3,(H,27,28,29);3,7-12,26H,4-6,25H2,1-2H3,(H,27,28,29);3-8H,21H2,1-2H3,(H,22,23,24);6H,7-9H2,1-5H3;2-5H,13-14H2,1H3;2-3H,1H3/t15-;2*12-;8-;;5-;/m1111.1./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-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?

3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 2439.53 g/mol, XLogP of 25.17, 17 rotatable bonds, 12 hydrogen bond donors, and 32 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-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;6-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;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;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 164974924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).