tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

C26H29FN8O2 — CID 166630460

About tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 166630460) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 166630460
• Molecular Formula: C26H29FN8O2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
• InChI: InChI=1S/C26H29FN8O2/c1-26(2,3)37-25(36)35-11-9-34(10-12-35)16-17-6-7-21(29-13-17)32-24-31-15-20(27)22(33-24)19-14-30-23-18(19)5-4-8-28-23/h4-8,13-15H,9-12,16H2,1-3H3,(H,28,30)(H,29,31,32,33)
• InChIKey: WBWLZNIJDQLKRI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 166630460) is tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is WBWLZNIJDQLKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-26(2,3)37-25(36)35-11-9-34(10-12-35)16-17-6-7-21(29-13-17)32-24-31-15-20(27)22(33-24)19-14-30-23-18(19)5-4-8-28-23/h4-8,13-15H,9-12,16H2,1-3H3,(H,28,30)(H,29,31,32,33).

What are the key properties of tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 166630460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).