tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C29H35FN8O2 — CID 166627020

About tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 166627020) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 166627020
• Molecular Formula: C29H35FN8O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.29
• IUPAC Name: tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(=O)OC(C)(C)C)c5ncccc45)n3)nc2)CC1
• InChI: InChI=1S/C29H35FN8O2/c1-19(2)37-13-11-36(12-14-37)17-20-8-9-24(32-15-20)34-27-33-16-23(30)25(35-27)22-18-38(28(39)40-29(3,4)5)26-21(22)7-6-10-31-26/h6-10,15-16,18-19H,11-14,17H2,1-5H3,(H,32,33,34,35)
• InChIKey: GZSKOLKSWGRKHV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 166627020) is tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(=O)OC(C)(C)C)c5ncccc45)n3)nc2)CC1.

What is the InChIKey of tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is GZSKOLKSWGRKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2/c1-19(2)37-13-11-36(12-14-37)17-20-8-9-24(32-15-20)34-27-33-16-23(30)25(35-27)22-18-38(28(39)40-29(3,4)5)26-21(22)7-6-10-31-26/h6-10,15-16,18-19H,11-14,17H2,1-5H3,(H,32,33,34,35).

What are the key properties of tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 166627020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).