3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde

C23H23FN6O2 — CID 144747008

IUPAC3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
SMILES[H]/N=C(\c1ccc(Oc2ccc(F)cc2)cc1)c1c(N)ncnc1NC1CCCN(C=O)C1
InChIInChI=1S/C23H23FN6O2/c24-16-5-9-19(10-6-16)32-18-7-3-15(4-8-18)21(25)20-22(26)27-13-28-23(20)29-17-2-1-11-30(12-17)14-31/h3-10,13-14,17,25H,1-2,11-12H2,(H3,26,27,28,29)/b25-21+
InChIKeyHDGBEOJIEZBYSS-NJNXFGOHSA-N
MW434.48 g/mol
LogP3.44
Rot. Bonds7

About 3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde

3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde (PubChem CID 144747008) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
PubChem CID144747008
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
SMILES[H]/N=C(\c1ccc(Oc2ccc(F)cc2)cc1)c1c(N)ncnc1NC1CCCN(C=O)C1
InChIInChI=1S/C23H23FN6O2/c24-16-5-9-19(10-6-16)32-18-7-3-15(4-8-18)21(25)20-22(26)27-13-28-23(20)29-17-2-1-11-30(12-17)14-31/h3-10,13-14,17,25H,1-2,11-12H2,(H3,26,27,28,29)/b25-21+
InChIKeyHDGBEOJIEZBYSS-NJNXFGOHSA-N
XLogP3.44
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 155578351
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 166938112
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 123234162
5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine
CID 130319137
ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 167480001
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
CID 144509700

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde?
The IUPAC name of 3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde (CID 144747008) is 3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde.
What is the SMILES notation for 3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde?
The canonical SMILES for 3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde is [H]/N=C(\c1ccc(Oc2ccc(F)cc2)cc1)c1c(N)ncnc1NC1CCCN(C=O)C1.
What is the InChIKey of 3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde?
The InChIKey is HDGBEOJIEZBYSS-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H23FN6O2/c24-16-5-9-19(10-6-16)32-18-7-3-15(4-8-18)21(25)20-22(26)27-13-28-23(20)29-17-2-1-11-30(12-17)14-31/h3-10,13-14,17,25H,1-2,11-12H2,(H3,26,27,28,29)/b25-21+.
What are the key properties of 3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde?
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde has a molecular weight of 434.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde is sourced from PubChem (CID 144747008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).