N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

C22H22FN5O — CID 109256979

IUPACN-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1F)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C22H22FN5O/c23-20-6-2-1-5-16(20)13-24-21(29)17-14-25-22(26-15-17)27-18-7-9-19(10-8-18)28-11-3-4-12-28/h1-2,5-10,14-15H,3-4,11-13H2,(H,24,29)(H,25,26,27)
InChIKeyOVPLLYTYBSTHCO-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.89
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109256979) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID109256979
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1F)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C22H22FN5O/c23-20-6-2-1-5-16(20)13-24-21(29)17-14-25-22(26-15-17)27-18-7-9-19(10-8-18)28-11-3-4-12-28/h1-2,5-10,14-15H,3-4,11-13H2,(H,24,29)(H,25,26,27)
InChIKeyOVPLLYTYBSTHCO-UHFFFAOYSA-N
XLogP3.89
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide 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

N-[(2-fluorophenyl)methyl]-5-(4-pyrrolidin-1-ylanilino)pyridine-3-carboxamide
CID 109233382
2-anilino-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256919
2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256918
N-(pyridin-4-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109259201
2-(4-piperidin-1-ylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109258918
N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109270326
2-(3-acetamidoanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256972
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268626
N-[(2-fluorophenyl)methyl]-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109256968
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
2-(4-acetylpiperazin-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109254745
N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109267034

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (CID 109256979) is N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is O=C(NCc1ccccc1F)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is OVPLLYTYBSTHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-20-6-2-1-5-16(20)13-24-21(29)17-14-25-22(26-15-17)27-18-7-9-19(10-8-18)28-11-3-4-12-28/h1-2,5-10,14-15H,3-4,11-13H2,(H,24,29)(H,25,26,27).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109256979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).