N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide

C22H21F3N6O — CID 89444889

IUPACN-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
SMILESNc1ncnc(N2CC[C@](N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H21F3N6O/c23-14-3-1-13(2-4-14)18-19(26)29-12-30-20(18)31-8-7-22(27,11-31)10-28-21(32)16-6-5-15(24)9-17(16)25/h1-6,9,12H,7-8,10-11,27H2,(H,28,32)(H2,26,29,30)/t22-/m0/s1
InChIKeyNXMLJMUXZVBHIY-QFIPXVFZSA-N
MW442.45 g/mol
LogP2.48
Rot. Bonds5

About N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide

N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide (PubChem CID 89444889) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
PubChem CID89444889
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC NameN-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
SMILESNc1ncnc(N2CC[C@](N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H21F3N6O/c23-14-3-1-13(2-4-14)18-19(26)29-12-30-20(18)31-8-7-22(27,11-31)10-28-21(32)16-6-5-15(24)9-17(16)25/h1-6,9,12H,7-8,10-11,27H2,(H,28,32)(H2,26,29,30)/t22-/m0/s1
InChIKeyNXMLJMUXZVBHIY-QFIPXVFZSA-N
XLogP2.48
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide?
The IUPAC name of N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide (CID 89444889) is N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide is Nc1ncnc(N2CC[C@](N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1ccc(F)cc1.
What is the InChIKey of N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide?
The InChIKey is NXMLJMUXZVBHIY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21F3N6O/c23-14-3-1-13(2-4-14)18-19(26)29-12-30-20(18)31-8-7-22(27,11-31)10-28-21(32)16-6-5-15(24)9-17(16)25/h1-6,9,12H,7-8,10-11,27H2,(H,28,32)(H2,26,29,30)/t22-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide?
N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide has a molecular weight of 442.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide is sourced from PubChem (CID 89444889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).