tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane

C26H42N8O2 — CID 176685201

About tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane

tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane (PubChem CID 176685201) has the molecular formula C26H42N8O2 and a molecular weight of 498.68 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane
• PubChem CID: 176685201
• Molecular Formula: C26H42N8O2
• Molecular Weight: 498.68 g/mol
• Exact Mass: 498.34
• IUPAC Name: tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane
• SMILES: CC.[H]/N=C(/C=C(\NC)N1CC2(CCC2)c2c(N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)ncnc21)N=C
• InChI: InChI=1S/C24H36N8O2.C2H6/c1-16-13-30(10-11-31(16)22(33)34-23(2,3)4)20-19-21(29-15-28-20)32(14-24(19)8-7-9-24)18(27-6)12-17(25)26-5;1-2/h12,15-16,25,27H,5,7-11,13-14H2,1-4,6H3;1-2H3/b18-12+,25-17-;/t16-;/m1./s1
• InChIKey: RPIKVGIZETXCEL-CWRDYCRKSA-N
• XLogP: 3.93
• TPSA: 110.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane?

The IUPAC name of tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane (CID 176685201) is tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane is CC.[H]/N=C(/C=C(\NC)N1CC2(CCC2)c2c(N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)ncnc21)N=C.

What is the InChIKey of tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane?

The InChIKey is RPIKVGIZETXCEL-CWRDYCRKSA-N. The full InChI is InChI=1S/C24H36N8O2.C2H6/c1-16-13-30(10-11-31(16)22(33)34-23(2,3)4)20-19-21(29-15-28-20)32(14-24(19)8-7-9-24)18(27-6)12-17(25)26-5;1-2/h12,15-16,25,27H,5,7-11,13-14H2,1-4,6H3;1-2H3/b18-12+,25-17-;/t16-;/m1./s1.

What are the key properties of tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane?

tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane has a molecular weight of 498.68 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane is sourced from PubChem (CID 176685201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).