[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium

C25H25FN5O2+ — CID 145368663

IUPAC[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium
SMILES[H]/N=C(\c1ccc(Oc2cccc(F)c2)cc1)c1cncnc1[NH2+]C1CCCN(C(=O)C=C)C1
InChIInChI=1S/C25H24FN5O2/c1-2-23(32)31-12-4-6-19(15-31)30-25-22(14-28-16-29-25)24(27)17-8-10-20(11-9-17)33-21-7-3-5-18(26)13-21/h2-3,5,7-11,13-14,16,19,27H,1,4,6,12,15H2,(H,28,29,30)/p+1/b27-24+
InChIKeyDHBFDHZUGYAWLE-SOYKGTTHSA-O
MW446.51 g/mol
LogP3.20
Rot. Bonds7

About [5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium

[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium (PubChem CID 145368663) has the molecular formula C25H25FN5O2+ and a molecular weight of 446.51 g/mol. Its IUPAC name is [5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium.

Molecular Properties

Compound Name[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium
PubChem CID145368663
Molecular FormulaC25H25FN5O2+
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium
SMILES[H]/N=C(\c1ccc(Oc2cccc(F)c2)cc1)c1cncnc1[NH2+]C1CCCN(C(=O)C=C)C1
InChIInChI=1S/C25H24FN5O2/c1-2-23(32)31-12-4-6-19(15-31)30-25-22(14-28-16-29-25)24(27)17-8-10-20(11-9-17)33-21-7-3-5-18(26)13-21/h2-3,5,7-11,13-14,16,19,27H,1,4,6,12,15H2,(H,28,29,30)/p+1/b27-24+
InChIKeyDHBFDHZUGYAWLE-SOYKGTTHSA-O
XLogP3.20
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368560
1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426938
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130409142
1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426838
(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium
CID 163607342
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 130426884
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130247406
N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
CID 145368670
[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368575
1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 138539012
1-[3-[[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-ol
CID 166968934
5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
CID 130409122

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium?
The IUPAC name of [5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium (CID 145368663) is [5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium.
What is the SMILES notation for [5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium?
The canonical SMILES for [5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium is [H]/N=C(\c1ccc(Oc2cccc(F)c2)cc1)c1cncnc1[NH2+]C1CCCN(C(=O)C=C)C1.
What is the InChIKey of [5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium?
The InChIKey is DHBFDHZUGYAWLE-SOYKGTTHSA-O. The full InChI is InChI=1S/C25H24FN5O2/c1-2-23(32)31-12-4-6-19(15-31)30-25-22(14-28-16-29-25)24(27)17-8-10-20(11-9-17)33-21-7-3-5-18(26)13-21/h2-3,5,7-11,13-14,16,19,27H,1,4,6,12,15H2,(H,28,29,30)/p+1/b27-24+.
What are the key properties of [5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium?
[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium has a molecular weight of 446.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium is sourced from PubChem (CID 145368663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).