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

C₃₇H₄₉N₉O₄ — CID 170006278

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

Tert-butyl 4-[2-[4-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate (PubChem CID 170006278) has the molecular formula C₃₇H₄₉N₉O₄ and a molecular weight of 683.86 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[2-[4-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate
• PubChem CID: 170006278
• Molecular Formula: C₃₇H₄₉N₉O₄
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.39
• IUPAC Name: tert-butyl 4-[2-[4-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate
• SMILES: CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(NCCNC6CCN(C(=O)OC(C)(C)C)CC6)cc5)ncc4c(=O)n3CC3CC3)nc21
• InChI: InChI=1S/C37H49N9O4/c1-5-37(49)17-14-25-8-13-30(42-31(25)37)46-32-29(33(47)45(46)23-24-6-7-24)22-40-34(43-32)41-28-11-9-26(10-12-28)38-18-19-39-27-15-20-44(21-16-27)35(48)50-36(2,3)4/h8-13,22,24,27,38-39,49H,5-7,14-21,23H2,1-4H3,(H,40,41,43)/t37-/m1/s1
• InChIKey: DCSQUFNEFMTLEO-DIPNUNPCSA-N
• XLogP: 5.08
• TPSA: 151.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[2-[4-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate (CID 170006278) is tert-butyl 4-[2-[4-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate.

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

The canonical SMILES for Tert-butyl 4-[2-[4-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate is CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(NCCNC6CCN(C(=O)OC(C)(C)C)CC6)cc5)ncc4c(=O)n3CC3CC3)nc21.

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

The InChIKey is DCSQUFNEFMTLEO-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H49N9O4/c1-5-37(49)17-14-25-8-13-30(42-31(25)37)46-32-29(33(47)45(46)23-24-6-7-24)22-40-34(43-32)41-28-11-9-26(10-12-28)38-18-19-39-27-15-20-44(21-16-27)35(48)50-36(2,3)4/h8-13,22,24,27,38-39,49H,5-7,14-21,23H2,1-4H3,(H,40,41,43)/t37-/m1/s1.

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

Tert-butyl 4-[2-[4-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate has a molecular weight of 683.86 g/mol, XLogP of 5.08, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[2-[4-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 170006278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170006278 — identifiers, structure, computed properties (public domain)

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