(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one

C37H47N7O6 — CID 118122262

About (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one

(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122262) has the molecular formula C37H47N7O6 and a molecular weight of 685.83 g/mol. Its IUPAC name is (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one
• PubChem CID: 118122262
• Molecular Formula: C37H47N7O6
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.36
• IUPAC Name: (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one
• SMILES: Cn1cc(/C=C2\C=C(C(CC3C4(CO4)C(N4CCOCC4)CC4[C@]3(C)CC[C@@H](O)[C@@]4(C)CO)Nc3ccccn3)C(=O)O2)c2cnc(N)nc21
• InChI: InChI=1S/C37H47N7O6/c1-35-8-7-30(46)36(2,20-45)27(35)17-29(44-10-12-48-13-11-44)37(21-49-37)28(35)16-26(41-31-6-4-5-9-39-31)24-15-23(50-33(24)47)14-22-19-43(3)32-25(22)18-40-34(38)42-32/h4-6,9,14-15,18-19,26-30,45-46H,7-8,10-13,16-17,20-21H2,1-3H3,(H,39,41)(H2,38,40,42)/b23-14+/t26?,27?,28?,29?,30-,35+,36+,37?/m1/s1
• InChIKey: PSECOLTVRINBST-CTLMZIKGSA-N
• XLogP: 2.91
• TPSA: 173.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

The IUPAC name of (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one (CID 118122262) is (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one.

What is the SMILES notation for (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

The canonical SMILES for (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one is Cn1cc(/C=C2\C=C(C(CC3C4(CO4)C(N4CCOCC4)CC4[C@]3(C)CC[C@@H](O)[C@@]4(C)CO)Nc3ccccn3)C(=O)O2)c2cnc(N)nc21.

What is the InChIKey of (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

The InChIKey is PSECOLTVRINBST-CTLMZIKGSA-N. The full InChI is InChI=1S/C37H47N7O6/c1-35-8-7-30(46)36(2,20-45)27(35)17-29(44-10-12-48-13-11-44)37(21-49-37)28(35)16-26(41-31-6-4-5-9-39-31)24-15-23(50-33(24)47)14-22-19-43(3)32-25(22)18-40-34(38)42-32/h4-6,9,14-15,18-19,26-30,45-46H,7-8,10-13,16-17,20-21H2,1-3H3,(H,39,41)(H2,38,40,42)/b23-14+/t26?,27?,28?,29?,30-,35+,36+,37?/m1/s1.

What are the key properties of (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 685.83 g/mol, XLogP of 2.91, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).