ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate

C33H41N5O6 — CID 118122252

IUPACethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C(/C(=O)OCC)c2cnc(N)nc2)OC1=O
InChIInChI=1S/C33H41N5O6/c1-5-43-30(42)28(20-16-36-31(34)37-17-20)24-14-21(29(41)44-24)23(38-27-8-6-7-13-35-27)15-22-19(2)9-10-25-32(22,3)12-11-26(40)33(25,4)18-39/h6-8,13-14,16-17,22-23,25-26,39-40H,2,5,9-12,15,18H2,1,3-4H3,(H,35,38)(H2,34,36,37)/b28-24-/t22?,23?,25?,26-,32-,33+/m1/s1
InChIKeyPFPLXHOHYPBKCA-RABPZDHISA-N
MW603.72 g/mol
LogP3.82
Rot. Bonds9

About ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate

ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate (PubChem CID 118122252) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
PubChem CID118122252
Molecular FormulaC33H41N5O6
Molecular Weight603.72 g/mol
Exact Mass603.31
IUPAC Nameethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C(/C(=O)OCC)c2cnc(N)nc2)OC1=O
InChIInChI=1S/C33H41N5O6/c1-5-43-30(42)28(20-16-36-31(34)37-17-20)24-14-21(29(41)44-24)23(38-27-8-6-7-13-35-27)15-22-19(2)9-10-25-32(22,3)12-11-26(40)33(25,4)18-39/h6-8,13-14,16-17,22-23,25-26,39-40H,2,5,9-12,15,18H2,1,3-4H3,(H,35,38)(H2,34,36,37)/b28-24-/t22?,23?,25?,26-,32-,33+/m1/s1
InChIKeyPFPLXHOHYPBKCA-RABPZDHISA-N
XLogP3.82
TPSA169.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The IUPAC name of ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate (CID 118122252) is ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The canonical SMILES for ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate is C=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C(/C(=O)OCC)c2cnc(N)nc2)OC1=O.
What is the InChIKey of ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The InChIKey is PFPLXHOHYPBKCA-RABPZDHISA-N. The full InChI is InChI=1S/C33H41N5O6/c1-5-43-30(42)28(20-16-36-31(34)37-17-20)24-14-21(29(41)44-24)23(38-27-8-6-7-13-35-27)15-22-19(2)9-10-25-32(22,3)12-11-26(40)33(25,4)18-39/h6-8,13-14,16-17,22-23,25-26,39-40H,2,5,9-12,15,18H2,1,3-4H3,(H,35,38)(H2,34,36,37)/b28-24-/t22?,23?,25?,26-,32-,33+/m1/s1.
What are the key properties of ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate has a molecular weight of 603.72 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate is sourced from PubChem (CID 118122252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).