(E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine

C23H27F2N5 — CID 146661110

IUPAC(E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine
SMILESC=CC(/C(C)=N\N=C(C)C)=C1/N=C(N2CCCC2c2cc(F)ccc2F)C=CN1C
InChIInChI=1S/C23H27F2N5/c1-6-18(16(4)28-27-15(2)3)23-26-22(11-13-29(23)5)30-12-7-8-21(30)19-14-17(24)9-10-20(19)25/h6,9-11,13-14,21H,1,7-8,12H2,2-5H3/b23-18+,28-16+
InChIKeyNKMIAYOKXAHJOZ-ZAVVBMRFSA-N
MW411.50 g/mol
LogP5.21
Rot. Bonds4

About (E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine

(E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine (PubChem CID 146661110) has the molecular formula C23H27F2N5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine.

Molecular Properties

Compound Name(E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine
PubChem CID146661110
Molecular FormulaC23H27F2N5
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine
SMILESC=CC(/C(C)=N\N=C(C)C)=C1/N=C(N2CCCC2c2cc(F)ccc2F)C=CN1C
InChIInChI=1S/C23H27F2N5/c1-6-18(16(4)28-27-15(2)3)23-26-22(11-13-29(23)5)30-12-7-8-21(30)19-14-17(24)9-10-20(19)25/h6,9-11,13-14,21H,1,7-8,12H2,2-5H3/b23-18+,28-16+
InChIKeyNKMIAYOKXAHJOZ-ZAVVBMRFSA-N
XLogP5.21
TPSA43.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine?
The IUPAC name of (E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine (CID 146661110) is (E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine.
What is the SMILES notation for (E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine?
The canonical SMILES for (E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine is C=CC(/C(C)=N\N=C(C)C)=C1/N=C(N2CCCC2c2cc(F)ccc2F)C=CN1C.
What is the InChIKey of (E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine?
The InChIKey is NKMIAYOKXAHJOZ-ZAVVBMRFSA-N. The full InChI is InChI=1S/C23H27F2N5/c1-6-18(16(4)28-27-15(2)3)23-26-22(11-13-29(23)5)30-12-7-8-21(30)19-14-17(24)9-10-20(19)25/h6,9-11,13-14,21H,1,7-8,12H2,2-5H3/b23-18+,28-16+.
What are the key properties of (E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine?
(E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine has a molecular weight of 411.50 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-[4-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-methylpyrimidin-2-ylidene]-N-(propan-2-ylideneamino)pent-4-en-2-imine is sourced from PubChem (CID 146661110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).