(Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide

C20H21F2N5O2 — CID 169200321

IUPAC(Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide
SMILES[H]/N=C/C(=C\C(N)=N\c1cc(N2CCOCC2)ncc1F)c1ccc(OCF)cc1
InChIInChI=1S/C20H21F2N5O2/c21-13-29-16-3-1-14(2-4-16)15(11-23)9-19(24)26-18-10-20(25-12-17(18)22)27-5-7-28-8-6-27/h1-4,9-12,23H,5-8,13H2,(H2,24,25,26)/b15-9+,23-11+
InChIKeyPOBLXSPBULZNNK-HRDATIAVSA-N
MW401.42 g/mol
LogP3.08
Rot. Bonds7

About (Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide

(Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide (PubChem CID 169200321) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is (Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide
PubChem CID169200321
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide
SMILES[H]/N=C/C(=C\C(N)=N\c1cc(N2CCOCC2)ncc1F)c1ccc(OCF)cc1
InChIInChI=1S/C20H21F2N5O2/c21-13-29-16-3-1-14(2-4-16)15(11-23)9-19(24)26-18-10-20(25-12-17(18)22)27-5-7-28-8-6-27/h1-4,9-12,23H,5-8,13H2,(H2,24,25,26)/b15-9+,23-11+
InChIKeyPOBLXSPBULZNNK-HRDATIAVSA-N
XLogP3.08
TPSA96.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-chlorophenyl)-3-imino-1-(2-morpholin-4-yl-4-pyridinyl)prop-1-en-1-amine
CID 166490702
5-[4-(fluoromethoxy)phenyl]-N-(3-fluoro-6-morpholin-4-yl-2-pyridinyl)pyridazin-3-amine
CID 169200223
6-(1,4-oxazepan-4-yl)pyridine-3-carboximidamide
CID 62973406
2-[4-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126221378
(NE)-N-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)methylidene]hydroxylamine
CID 102545545
(NZ)-N-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)methylidene]hydroxylamine
CID 124501972
2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide
CID 62973407
(Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen
CID 169200791
2-(4-fluorophenoxy)-1-[4-(6-morpholin-4-ylpyridazin-4-yl)piperazin-1-yl]ethanone
CID 122355627
N-(4-ethoxyphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 17454919
(E)-3-fluoro-2-[[4-(4-morpholin-4-yl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512161
(6-morpholin-4-yl-3-pyridinyl)methanamine;hydrochloride
CID 44784898

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide?
The IUPAC name of (Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide (CID 169200321) is (Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide.
What is the SMILES notation for (Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide?
The canonical SMILES for (Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide is [H]/N=C/C(=C\C(N)=N\c1cc(N2CCOCC2)ncc1F)c1ccc(OCF)cc1.
What is the InChIKey of (Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide?
The InChIKey is POBLXSPBULZNNK-HRDATIAVSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c21-13-29-16-3-1-14(2-4-16)15(11-23)9-19(24)26-18-10-20(25-12-17(18)22)27-5-7-28-8-6-27/h1-4,9-12,23H,5-8,13H2,(H2,24,25,26)/b15-9+,23-11+.
What are the key properties of (Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide?
(Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide has a molecular weight of 401.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(fluoromethoxy)phenyl]-N'-(5-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-iminobut-2-enimidamide is sourced from PubChem (CID 169200321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).