3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide

C27H24FN5O2 — CID 50826567

IUPAC3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C27H24FN5O2/c28-22-5-1-3-19(15-22)21-17-29-27(30-18-21)32-24-6-2-4-20(16-24)26(34)31-23-7-9-25(10-8-23)33-11-13-35-14-12-33/h1-10,15-18H,11-14H2,(H,31,34)(H,29,30,32)
InChIKeyWQRGVVKTVUKYFG-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.12
Rot. Bonds6

About 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide

3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide (PubChem CID 50826567) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
PubChem CID50826567
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C27H24FN5O2/c28-22-5-1-3-19(15-22)21-17-29-27(30-18-21)32-24-6-2-4-20(16-24)26(34)31-23-7-9-25(10-8-23)33-11-13-35-14-12-33/h1-10,15-18H,11-14H2,(H,31,34)(H,29,30,32)
InChIKeyWQRGVVKTVUKYFG-UHFFFAOYSA-N
XLogP5.12
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270317
N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 164589476
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 46331171
N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109270326
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid
CID 154791909
N-(2,3-dihydro-1H-indol-5-yl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 164589962
N-(3-fluorophenyl)-2-(2-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 109270349
5-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 109246036
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-propylbenzamide
CID 50826628
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50826704
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(1-phenylcyclopropyl)benzamide
CID 164589652
3-[(3-fluorobenzoyl)amino]-N-(4-morpholin-4-ylphenyl)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67398195

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide (CID 50826567) is 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide is O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1.
What is the InChIKey of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide?
The InChIKey is WQRGVVKTVUKYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c28-22-5-1-3-19(15-22)21-17-29-27(30-18-21)32-24-6-2-4-20(16-24)26(34)31-23-7-9-25(10-8-23)33-11-13-35-14-12-33/h1-10,15-18H,11-14H2,(H,31,34)(H,29,30,32).
What are the key properties of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide?
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide has a molecular weight of 469.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 50826567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).