6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C29H42F2N4O — CID 154949248

IUPAC6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESC=CC(=C\N(C)CC(C)(C)F)/C(=C/C=C(\C)CN1Cc2ncnc(CCC(C)(F)CC)c2C1=O)CC
InChIInChI=1S/C29H42F2N4O/c1-9-22(23(10-2)17-34(8)19-28(5,6)30)13-12-21(4)16-35-18-25-26(27(35)36)24(32-20-33-25)14-15-29(7,31)11-3/h10,12-13,17,20H,2,9,11,14-16,18-19H2,1,3-8H3/b21-12+,22-13+,23-17+
InChIKeyHOLIWWIXUPZDAW-ZKJDFARESA-N
MW500.68 g/mol
LogP6.54
Rot. Bonds13

About 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 154949248) has the molecular formula C29H42F2N4O and a molecular weight of 500.68 g/mol. Its IUPAC name is 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID154949248
Molecular FormulaC29H42F2N4O
Molecular Weight500.68 g/mol
Exact Mass500.33
IUPAC Name6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESC=CC(=C\N(C)CC(C)(C)F)/C(=C/C=C(\C)CN1Cc2ncnc(CCC(C)(F)CC)c2C1=O)CC
InChIInChI=1S/C29H42F2N4O/c1-9-22(23(10-2)17-34(8)19-28(5,6)30)13-12-21(4)16-35-18-25-26(27(35)36)24(32-20-33-25)14-15-29(7,31)11-3/h10,12-13,17,20H,2,9,11,14-16,18-19H2,1,3-8H3/b21-12+,22-13+,23-17+
InChIKeyHOLIWWIXUPZDAW-ZKJDFARESA-N
XLogP6.54
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 154949248) is 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is C=CC(=C\N(C)CC(C)(C)F)/C(=C/C=C(\C)CN1Cc2ncnc(CCC(C)(F)CC)c2C1=O)CC.
What is the InChIKey of 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is HOLIWWIXUPZDAW-ZKJDFARESA-N. The full InChI is InChI=1S/C29H42F2N4O/c1-9-22(23(10-2)17-34(8)19-28(5,6)30)13-12-21(4)16-35-18-25-26(27(35)36)24(32-20-33-25)14-15-29(7,31)11-3/h10,12-13,17,20H,2,9,11,14-16,18-19H2,1,3-8H3/b21-12+,22-13+,23-17+.
What are the key properties of 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 500.68 g/mol, XLogP of 6.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 154949248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).