3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride

C85H106BrClF3N21O4S2 — CID 161212310

About 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride

3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride (PubChem CID 161212310) has the molecular formula C85H106BrClF3N21O4S2 and a molecular weight of 1722.41 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride.

Molecular Properties

• Compound Name: 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride
• PubChem CID: 161212310
• Molecular Formula: C85H106BrClF3N21O4S2
• Molecular Weight: 1722.41 g/mol
• Exact Mass: 1719.70
• IUPAC Name: 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride
• SMILES: CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCN[C@@H](C)C3)c12.C[C@H]1CNCCN1C(=O)OC(C)(C)C.Cl.S.S
• InChI: InChI=1S/C30H36FN7O2.C25H28FN7.C20H17BrFN5.C10H20N2O2.ClH.2H2S/c1-18(2)22-15-33-26(20-7-9-21(31)10-8-20)36-27(22)35-23-11-12-32-28-25(23)24(16-34-28)37-13-14-38(19(3)17-37)29(39)40-30(4,5)6;1-15(2)19-12-29-23(17-4-6-18(26)7-5-17)32-24(19)31-20-8-9-28-25-22(20)21(13-30-25)33-11-10-27-16(3)14-33;1-11(2)14-9-24-18(12-3-5-13(22)6-4-12)27-19(14)26-16-7-8-23-20-17(16)15(21)10-25-20;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;;;/h7-12,15-16,18-19H,13-14,17H2,1-6H3,(H2,32,33,34,35,36);4-9,12-13,15-16,27H,10-11,14H2,1-3H3,(H2,28,29,30,31,32);3-11H,1-2H3,(H2,23,24,25,26,27);8,11H,5-7H2,1-4H3;1H;2*1H2/t19-;16-;;8-;;;/m00.0.../s1
• InChIKey: WZOCGOFAKSRBIM-QVRFPIEXSA-N
• XLogP: 18.95
• TPSA: 289.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.41
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride?

The IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride (CID 161212310) is 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride.

What is the SMILES notation for 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride?

The canonical SMILES for 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride is CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCN[C@@H](C)C3)c12.C[C@H]1CNCCN1C(=O)OC(C)(C)C.Cl.S.S.

What is the InChIKey of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride?

The InChIKey is WZOCGOFAKSRBIM-QVRFPIEXSA-N. The full InChI is InChI=1S/C30H36FN7O2.C25H28FN7.C20H17BrFN5.C10H20N2O2.ClH.2H2S/c1-18(2)22-15-33-26(20-7-9-21(31)10-8-20)36-27(22)35-23-11-12-32-28-25(23)24(16-34-28)37-13-14-38(19(3)17-37)29(39)40-30(4,5)6;1-15(2)19-12-29-23(17-4-6-18(26)7-5-17)32-24(19)31-20-8-9-28-25-22(20)21(13-30-25)33-11-10-27-16(3)14-33;1-11(2)14-9-24-18(12-3-5-13(22)6-4-12)27-19(14)26-16-7-8-23-20-17(16)15(21)10-25-20;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;;;/h7-12,15-16,18-19H,13-14,17H2,1-6H3,(H2,32,33,34,35,36);4-9,12-13,15-16,27H,10-11,14H2,1-3H3,(H2,28,29,30,31,32);3-11H,1-2H3,(H2,23,24,25,26,27);8,11H,5-7H2,1-4H3;1H;2*1H2/t19-;16-;;8-;;;/m00.0.../s1.

What are the key properties of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride?

3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride has a molecular weight of 1722.41 g/mol, XLogP of 18.95, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl (2S)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;sulfane;hydrochloride is sourced from PubChem (CID 161212310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).