(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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

C30H37N5O5 — CID 118122243

IUPAC(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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
SMILESC[C@]12CC[C@@H](O)[C@@](C)(CO)C1CCC1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N)nc2)OC1=O
InChIInChI=1S/C30H37N5O5/c1-28-8-7-24(37)29(2,16-36)22(28)6-9-30(17-39-30)23(28)13-21(35-25-5-3-4-10-32-25)20-12-19(40-26(20)38)11-18-14-33-27(31)34-15-18/h3-5,10-12,14-15,21-24,36-37H,6-9,13,16-17H2,1-2H3,(H,32,35)(H2,31,33,34)/b19-11+/t21?,22?,23?,24-,28+,29+,30?/m1/s1
InChIKeyRPVCVXXWZNAYIA-KDSFYLMNSA-N
MW547.66 g/mol
LogP3.10
Rot. Bonds7

About (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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-dimethylspiro[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 118122243) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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-dimethylspiro[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 CID118122243
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Name(5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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
SMILESC[C@]12CC[C@@H](O)[C@@](C)(CO)C1CCC1(CO1)C2CC(Nc1ccccn1)C1=C/C(=C\c2cnc(N)nc2)OC1=O
InChIInChI=1S/C30H37N5O5/c1-28-8-7-24(37)29(2,16-36)22(28)6-9-30(17-39-30)23(28)13-21(35-25-5-3-4-10-32-25)20-12-19(40-26(20)38)11-18-14-33-27(31)34-15-18/h3-5,10-12,14-15,21-24,36-37H,6-9,13,16-17H2,1-2H3,(H,32,35)(H2,31,33,34)/b19-11+/t21?,22?,23?,24-,28+,29+,30?/m1/s1
InChIKeyRPVCVXXWZNAYIA-KDSFYLMNSA-N
XLogP3.10
TPSA156.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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-dimethylspiro[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 118122243) is (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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-dimethylspiro[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-dimethylspiro[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)C1CCC1(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-dimethylspiro[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 RPVCVXXWZNAYIA-KDSFYLMNSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-28-8-7-24(37)29(2,16-36)22(28)6-9-30(17-39-30)23(28)13-21(35-25-5-3-4-10-32-25)20-12-19(40-26(20)38)11-18-14-33-27(31)34-15-18/h3-5,10-12,14-15,21-24,36-37H,6-9,13,16-17H2,1-2H3,(H,32,35)(H2,31,33,34)/b19-11+/t21?,22?,23?,24-,28+,29+,30?/m1/s1.
What are the key properties of (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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-dimethylspiro[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 547.66 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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 118122243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).