3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C24H26FN5O — CID 50826704

IUPAC3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C24H26FN5O/c25-21-8-3-6-18(14-21)20-16-27-24(28-17-20)29-22-9-4-7-19(15-22)23(31)26-10-5-13-30-11-1-2-12-30/h3-4,6-9,14-17H,1-2,5,10-13H2,(H,26,31)(H,27,28,29)
InChIKeyDBHPGYKROIOKNQ-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.24
Rot. Bonds8

About 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide

3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 50826704) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID50826704
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C24H26FN5O/c25-21-8-3-6-18(14-21)20-16-27-24(28-17-20)29-22-9-4-7-19(15-22)23(31)26-10-5-13-30-11-1-2-12-30/h3-4,6-9,14-17H,1-2,5,10-13H2,(H,26,31)(H,27,28,29)
InChIKeyDBHPGYKROIOKNQ-UHFFFAOYSA-N
XLogP4.24
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-propylbenzamide
CID 50826628
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid
CID 154791909
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
CID 46416964
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(1-phenylcyclopropyl)benzamide
CID 164589652
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 164589472
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 50826567
3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 11663039
5-hydroxy-2-(3-methoxyanilino)-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-4-carboxamide
CID 143493345
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475
3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 46388753
4-(3-fluorophenyl)-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 91841476
4-(3-fluorophenyl)-N-[3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 124754991

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 50826704) is 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1.
What is the InChIKey of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is DBHPGYKROIOKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c25-21-8-3-6-18(14-21)20-16-27-24(28-17-20)29-22-9-4-7-19(15-22)23(31)26-10-5-13-30-11-1-2-12-30/h3-4,6-9,14-17H,1-2,5,10-13H2,(H,26,31)(H,27,28,29).
What are the key properties of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 419.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 50826704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).