2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide

C21H20FN5O — CID 109270317

IUPAC2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cnc(Nc2cccc(F)c2)nc1
InChIInChI=1S/C21H20FN5O/c22-16-4-3-5-18(12-16)26-21-23-13-15(14-24-21)20(28)25-17-6-8-19(9-7-17)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,25,28)(H,23,24,26)
InChIKeyGNWQMEQMRLZIHR-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.21
Rot. Bonds5

About 2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide

2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide (PubChem CID 109270317) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
PubChem CID109270317
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cnc(Nc2cccc(F)c2)nc1
InChIInChI=1S/C21H20FN5O/c22-16-4-3-5-18(12-16)26-21-23-13-15(14-24-21)20(28)25-17-6-8-19(9-7-17)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,25,28)(H,23,24,26)
InChIKeyGNWQMEQMRLZIHR-UHFFFAOYSA-N
XLogP4.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109270326
5-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 109246036
N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268738
N-(3-fluorophenyl)-4-pyrrolidin-1-ylbenzamide
CID 110295195
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 50826567
N-(4-ethylphenyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109267473
N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109267034
2-(4-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109269659
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270322
2-(3-fluoroanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265542
2-(4-chloroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109268903
N-(3,5-dimethylphenyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109266885

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide (CID 109270317) is 2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(N2CCCC2)cc1)c1cnc(Nc2cccc(F)c2)nc1.
What is the InChIKey of 2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide?
The InChIKey is GNWQMEQMRLZIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-16-4-3-5-18(12-16)26-21-23-13-15(14-24-21)20(28)25-17-6-8-19(9-7-17)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,25,28)(H,23,24,26).
What are the key properties of 2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide?
2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide has a molecular weight of 377.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109270317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).