N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

C21H20FN5O — CID 109270326

IUPACN-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C21H20FN5O/c22-16-4-3-5-18(12-16)25-20(28)15-13-23-21(24-14-15)26-17-6-8-19(9-7-17)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,25,28)(H,23,24,26)
InChIKeyQJHMNPFJEJCPAG-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.21
Rot. Bonds5

About N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109270326) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID109270326
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC NameN-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C21H20FN5O/c22-16-4-3-5-18(12-16)25-20(28)15-13-23-21(24-14-15)26-17-6-8-19(9-7-17)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,25,28)(H,23,24,26)
InChIKeyQJHMNPFJEJCPAG-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

2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270317
N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268738
N-(3-fluorophenyl)-4-pyrrolidin-1-ylbenzamide
CID 110295195
2-(4-chloroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109268903
N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109267034
N-(3-fluorophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109270045
5-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 109246036
3-fluoro-N-[6-(4-piperidin-1-ylanilino)-3-pyridinyl]benzamide
CID 113021056
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268626
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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (CID 109270326) is N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is O=C(Nc1cccc(F)c1)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1.
What is the InChIKey of N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is QJHMNPFJEJCPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-16-4-3-5-18(12-16)25-20(28)15-13-23-21(24-14-15)26-17-6-8-19(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 N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)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 N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109270326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).