1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea

C24H26FN5O3 — CID 145106031

IUPAC1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@H](C)c2ccccc2)nc(COCCO)c1Nc1ccc(F)cc1
InChIInChI=1S/C24H26FN5O3/c1-16(17-5-3-2-4-6-17)27-24(32)30-22-13-18(14-26)23(21(29-22)15-33-12-11-31)28-20-9-7-19(25)8-10-20/h2-10,13-14,16,26,28,31H,11-12,15H2,1H3,(H2,27,29,30,32)/b26-14+/t16-/m1/s1
InChIKeyVVLXUSMGTWGZIG-JOBSNELWSA-N
MW451.50 g/mol
LogP4.35
Rot. Bonds10

About 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea

1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 145106031) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID145106031
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@H](C)c2ccccc2)nc(COCCO)c1Nc1ccc(F)cc1
InChIInChI=1S/C24H26FN5O3/c1-16(17-5-3-2-4-6-17)27-24(32)30-22-13-18(14-26)23(21(29-22)15-33-12-11-31)28-20-9-7-19(25)8-10-20/h2-10,13-14,16,26,28,31H,11-12,15H2,1H3,(H2,27,29,30,32)/b26-14+/t16-/m1/s1
InChIKeyVVLXUSMGTWGZIG-JOBSNELWSA-N
XLogP4.35
TPSA119.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 122636820
1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea
CID 121416726
1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 144869658
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
methyl 4-amino-2-[(dimethylamino)methyl]-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidate
CID 144599335
[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methylcarbamic acid
CID 130423109
tert-butyl N-[[1-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoylamino]pyrazolo[3,4-c]pyridin-7-yl]methyl]-N-(2-methoxyethyl)carbamate
CID 130423129
1-[3-methoxy-4-(methylaminomethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118365096
1-[4-[(dimethylamino)methyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 123564301
1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 123166578
1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 118168992
N-[5-(cyclopropylmethylamino)-6-(hydroxymethyl)-4-methanimidoyl-2-pyridinyl]formamide;ethane;N-methyl-1-phenylethanamine
CID 145099809

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea (CID 145106031) is 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea is [H]/N=C/c1cc(NC(=O)N[C@H](C)c2ccccc2)nc(COCCO)c1Nc1ccc(F)cc1.
What is the InChIKey of 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is VVLXUSMGTWGZIG-JOBSNELWSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-16(17-5-3-2-4-6-17)27-24(32)30-22-13-18(14-26)23(21(29-22)15-33-12-11-31)28-20-9-7-19(25)8-10-20/h2-10,13-14,16,26,28,31H,11-12,15H2,1H3,(H2,27,29,30,32)/b26-14+/t16-/m1/s1.
What are the key properties of 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea?
1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 451.50 g/mol, XLogP of 4.35, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 145106031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).