(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-aminopyrimidin-5-yl)methylidene]furan-2-one

C34H44N6O6 — CID 118122431

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-aminopyrimidin-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-aminopyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122431) has the molecular formula C34H44N6O6 and a molecular weight of 632.76 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-aminopyrimidin-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-aminopyrimidin-5-yl)methylidene]furan-2-one
• PubChem CID: 118122431
• Molecular Formula: C34H44N6O6
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.33
• 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-aminopyrimidin-5-yl)methylidene]furan-2-one
• SMILES: C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N)nc2)OC1=O
• InChI: InChI=1S/C34H44N6O6/c1-32-7-6-28(42)33(2,19-41)25(32)16-27(40-9-11-44-12-10-40)34(20-45-34)26(32)15-24(39-29-5-3-4-8-36-29)23-14-22(46-30(23)43)13-21-17-37-31(35)38-18-21/h3-5,8,13-14,17-18,24-28,41-42H,6-7,9-12,15-16,19-20H2,1-2H3,(H,36,39)(H2,35,37,38)/b22-13+/t24?,25?,26?,27?,28-,32+,33+,34?/m1/s1
• InChIKey: MNXJGTVSYQGWOP-QMMOCDEFSA-N
• XLogP: 2.41
• TPSA: 168.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-aminopyrimidin-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-aminopyrimidin-5-yl)methylidene]furan-2-one (CID 118122431) 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-aminopyrimidin-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-aminopyrimidin-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-aminopyrimidin-5-yl)methylidene]furan-2-one is C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N)nc2)OC1=O.

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-aminopyrimidin-5-yl)methylidene]furan-2-one?

The InChIKey is MNXJGTVSYQGWOP-QMMOCDEFSA-N. The full InChI is InChI=1S/C34H44N6O6/c1-32-7-6-28(42)33(2,19-41)25(32)16-27(40-9-11-44-12-10-40)34(20-45-34)26(32)15-24(39-29-5-3-4-8-36-29)23-14-22(46-30(23)43)13-21-17-37-31(35)38-18-21/h3-5,8,13-14,17-18,24-28,41-42H,6-7,9-12,15-16,19-20H2,1-2H3,(H,36,39)(H2,35,37,38)/b22-13+/t24?,25?,26?,27?,28-,32+,33+,34?/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-aminopyrimidin-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-aminopyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 632.76 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 12 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-aminopyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).