N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine

C21H18FN5O — CID 138682380

IUPACN-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(CNc3cccc(F)n3)cc2)no1
InChIInChI=1S/C21H18FN5O/c22-19-4-1-5-20(26-19)25-13-15-8-6-14(7-9-15)11-16-12-18(28-27-16)17-3-2-10-24-21(17)23/h1-10,12H,11,13H2,(H2,23,24)(H,25,26)
InChIKeyBQRZYOZLPNVUIW-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.06
Rot. Bonds6

About N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine

N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine (PubChem CID 138682380) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine
PubChem CID138682380
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC NameN-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(CNc3cccc(F)n3)cc2)no1
InChIInChI=1S/C21H18FN5O/c22-19-4-1-5-20(26-19)25-13-15-8-6-14(7-9-15)11-16-12-18(28-27-16)17-3-2-10-24-21(17)23/h1-10,12H,11,13H2,(H2,23,24)(H,25,26)
InChIKeyBQRZYOZLPNVUIW-UHFFFAOYSA-N
XLogP4.06
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine?
The IUPAC name of N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine (CID 138682380) is N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine?
The canonical SMILES for N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine is Nc1ncccc1-c1cc(Cc2ccc(CNc3cccc(F)n3)cc2)no1.
What is the InChIKey of N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine?
The InChIKey is BQRZYOZLPNVUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O/c22-19-4-1-5-20(26-19)25-13-15-8-6-14(7-9-15)11-16-12-18(28-27-16)17-3-2-10-24-21(17)23/h1-10,12H,11,13H2,(H2,23,24)(H,25,26).
What are the key properties of N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine?
N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine has a molecular weight of 375.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 138682380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).