N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

C31H30FN7O — CID 171522620

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFc1cccnc1CNc1nccc2oc(CCNCCc3nc4ccccc4n3CCc3ccccc3)nc12
InChIInChI=1S/C31H30FN7O/c32-23-9-6-16-34-25(23)21-36-31-30-27(12-19-35-31)40-29(38-30)14-18-33-17-13-28-37-24-10-4-5-11-26(24)39(28)20-15-22-7-2-1-3-8-22/h1-12,16,19,33H,13-15,17-18,20-21H2,(H,35,36)
InChIKeyVSGWIHAFWQEFPK-UHFFFAOYSA-N
MW535.63 g/mol
LogP5.34
Rot. Bonds12

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 171522620) has the molecular formula C31H30FN7O and a molecular weight of 535.63 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID171522620
Molecular FormulaC31H30FN7O
Molecular Weight535.63 g/mol
Exact Mass535.25
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFc1cccnc1CNc1nccc2oc(CCNCCc3nc4ccccc4n3CCc3ccccc3)nc12
InChIInChI=1S/C31H30FN7O/c32-23-9-6-16-34-25(23)21-36-31-30-27(12-19-35-31)40-29(38-30)14-18-33-17-13-28-37-24-10-4-5-11-26(24)39(28)20-15-22-7-2-1-3-8-22/h1-12,16,19,33H,13-15,17-18,20-21H2,(H,35,36)
InChIKeyVSGWIHAFWQEFPK-UHFFFAOYSA-N
XLogP5.34
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 171522620) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is Fc1cccnc1CNc1nccc2oc(CCNCCc3nc4ccccc4n3CCc3ccccc3)nc12.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is VSGWIHAFWQEFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O/c32-23-9-6-16-34-25(23)21-36-31-30-27(12-19-35-31)40-29(38-30)14-18-33-17-13-28-37-24-10-4-5-11-26(24)39(28)20-15-22-7-2-1-3-8-22/h1-12,16,19,33H,13-15,17-18,20-21H2,(H,35,36).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 535.63 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 171522620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).