5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one

C38H51N7O7 — CID 118122267

About 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one

5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one (PubChem CID 118122267) has the molecular formula C38H51N7O7 and a molecular weight of 717.87 g/mol. Its IUPAC name is 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one
• PubChem CID: 118122267
• Molecular Formula: C38H51N7O7
• Molecular Weight: 717.87 g/mol
• Exact Mass: 717.38
• IUPAC Name: 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one
• SMILES: C=C1C(NC(C)C(=O)CN2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N)[nH]c2=O)OC1=O
• InChI: InChI=1S/C38H51N7O7/c1-22-27(17-29(43-33-7-5-6-10-40-33)26-16-25(52-35(26)50)15-24-19-41-36(39)44-34(24)49)37(3)9-8-32(48)38(4,21-46)31(37)18-28(22)42-23(2)30(47)20-45-11-13-51-14-12-45/h5-7,10,15-16,19,23,27-29,31-32,42,46,48H,1,8-9,11-14,17-18,20-21H2,2-4H3,(H,40,43)(H3,39,41,44,49)/b25-15+/t23?,27?,28?,29?,31?,32-,37-,38+/m1/s1
• InChIKey: LOFYZICGRCIQIJ-FQYJTGTESA-N
• XLogP: 2.04
• TPSA: 205.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.87
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one?

The IUPAC name of 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one (CID 118122267) is 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one?

The canonical SMILES for 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one is C=C1C(NC(C)C(=O)CN2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N)[nH]c2=O)OC1=O.

What is the InChIKey of 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one?

The InChIKey is LOFYZICGRCIQIJ-FQYJTGTESA-N. The full InChI is InChI=1S/C38H51N7O7/c1-22-27(17-29(43-33-7-5-6-10-40-33)26-16-25(52-35(26)50)15-24-19-41-36(39)44-34(24)49)37(3)9-8-32(48)38(4,21-46)31(37)18-28(22)42-23(2)30(47)20-45-11-13-51-14-12-45/h5-7,10,15-16,19,23,27-29,31-32,42,46,48H,1,8-9,11-14,17-18,20-21H2,2-4H3,(H,40,43)(H3,39,41,44,49)/b25-15+/t23?,27?,28?,29?,31?,32-,37-,38+/m1/s1.

What are the key properties of 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one?

5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one has a molecular weight of 717.87 g/mol, XLogP of 2.04, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(4-morpholin-4-yl-3-oxobutan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one is sourced from PubChem (CID 118122267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).