3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid

C69H67BrF3N19O4 — CID 158090690

About 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid

3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid (PubChem CID 158090690) has the molecular formula C69H67BrF3N19O4 and a molecular weight of 1363.32 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;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid.

Molecular Properties

• Compound Name: 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid
• PubChem CID: 158090690
• Molecular Formula: C69H67BrF3N19O4
• Molecular Weight: 1363.32 g/mol
• Exact Mass: 1361.48
• IUPAC Name: 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid
• SMILES: CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNC(=O)C3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNC(=O)C3)c12.O=CO
• InChI: InChI=1S/2C24H24FN7O.C20H17BrFN5.CH2O2/c2*1-14(2)17-11-28-22(15-3-5-16(25)6-4-15)31-23(17)30-18-7-8-27-24-21(18)19(12-29-24)32-10-9-26-20(33)13-32;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;2-1-3/h2*3-8,11-12,14H,9-10,13H2,1-2H3,(H,26,33)(H2,27,28,29,30,31);3-11H,1-2H3,(H2,23,24,25,26,27);1H,(H,2,3)
• InChIKey: FOBICWGUSPUWIU-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 301.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.32
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid?

The IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid (CID 158090690) is 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid.

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;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid?

The canonical SMILES for 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid is CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNC(=O)C3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNC(=O)C3)c12.O=CO.

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;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid?

The InChIKey is FOBICWGUSPUWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24FN7O.C20H17BrFN5.CH2O2/c2*1-14(2)17-11-28-22(15-3-5-16(25)6-4-15)31-23(17)30-18-7-8-27-24-21(18)19(12-29-24)32-10-9-26-20(33)13-32;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;2-1-3/h2*3-8,11-12,14H,9-10,13H2,1-2H3,(H,26,33)(H2,27,28,29,30,31);3-11H,1-2H3,(H2,23,24,25,26,27);1H,(H,2,3).

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;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid?

3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid has a molecular weight of 1363.32 g/mol, XLogP of 13.41, 14 rotatable bonds, 9 hydrogen bond donors, and 17 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;bis(4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]piperazin-2-one);formic acid is sourced from PubChem (CID 158090690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).