tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate

C37H47FN8O3 — CID 170007916

About tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate (PubChem CID 170007916) has the molecular formula C37H47FN8O3 and a molecular weight of 670.83 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate
• PubChem CID: 170007916
• Molecular Formula: C37H47FN8O3
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.38
• IUPAC Name: tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate
• SMILES: CC[C@@]1(O)CCc2ccc(-n3c(C4CC4)c(F)c4cnc(Nc5ccc(NCCNC6CCN(C(=O)OC(C)(C)C)CC6)cc5)nc43)nc21
• InChI: InChI=1S/C37H47FN8O3/c1-5-37(48)17-14-24-8-13-29(43-32(24)37)46-31(23-6-7-23)30(38)28-22-41-34(44-33(28)46)42-27-11-9-25(10-12-27)39-18-19-40-26-15-20-45(21-16-26)35(47)49-36(2,3)4/h8-13,22-23,26,39-40,48H,5-7,14-21H2,1-4H3,(H,41,42,44)/t37-/m1/s1
• InChIKey: UMBYJMYZQSPSBI-DIPNUNPCSA-N
• XLogP: 6.52
• TPSA: 129.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate (CID 170007916) is tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate is CC[C@@]1(O)CCc2ccc(-n3c(C4CC4)c(F)c4cnc(Nc5ccc(NCCNC6CCN(C(=O)OC(C)(C)C)CC6)cc5)nc43)nc21.

What is the InChIKey of tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate?

The InChIKey is UMBYJMYZQSPSBI-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H47FN8O3/c1-5-37(48)17-14-24-8-13-29(43-32(24)37)46-31(23-6-7-23)30(38)28-22-41-34(44-33(28)46)42-27-11-9-25(10-12-27)39-18-19-40-26-15-20-45(21-16-26)35(47)49-36(2,3)4/h8-13,22-23,26,39-40,48H,5-7,14-21H2,1-4H3,(H,41,42,44)/t37-/m1/s1.

What are the key properties of tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate has a molecular weight of 670.83 g/mol, XLogP of 6.52, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 170007916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).