tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate

C30H36FN7O2 — CID 139329949

About tert-butyl (2R)-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 (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 139329949) has the molecular formula C30H36FN7O2 and a molecular weight of 545.66 g/mol. Its IUPAC name is tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 139329949
• Molecular Formula: C30H36FN7O2
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.29
• IUPAC Name: tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate
• SMILES: CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)c12
• InChI: InChI=1S/C30H36FN7O2/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/h7-12,15-16,18-19H,13-14,17H2,1-6H3,(H2,32,33,34,35,36)/t19-/m1/s1
• InChIKey: NVTPXDRSNGEKPX-LJQANCHMSA-N
• XLogP: 6.47
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate (CID 139329949) is tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate is CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)c12.

What is the InChIKey of tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is NVTPXDRSNGEKPX-LJQANCHMSA-N. The full InChI is InChI=1S/C30H36FN7O2/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/h7-12,15-16,18-19H,13-14,17H2,1-6H3,(H2,32,33,34,35,36)/t19-/m1/s1.

What are the key properties of tert-butyl (2R)-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 (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 139329949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).