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

C30H28FN7O — CID 171522614

IUPAC2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFc1cccnc1CNc1nccc2oc(CCNCCc3nc4ccccc4n3Cc3ccccc3)nc12
InChIInChI=1S/C30H28FN7O/c31-22-9-6-15-33-24(22)19-35-30-29-26(12-18-34-30)39-28(37-29)14-17-32-16-13-27-36-23-10-4-5-11-25(23)38(27)20-21-7-2-1-3-8-21/h1-12,15,18,32H,13-14,16-17,19-20H2,(H,34,35)
InChIKeyIQOQXKJCYMEWCD-UHFFFAOYSA-N
MW521.60 g/mol
LogP5.14
Rot. Bonds11

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

2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 171522614) has the molecular formula C30H28FN7O and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID171522614
Molecular FormulaC30H28FN7O
Molecular Weight521.60 g/mol
Exact Mass521.23
IUPAC Name2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFc1cccnc1CNc1nccc2oc(CCNCCc3nc4ccccc4n3Cc3ccccc3)nc12
InChIInChI=1S/C30H28FN7O/c31-22-9-6-15-33-24(22)19-35-30-29-26(12-18-34-30)39-28(37-29)14-17-32-16-13-27-36-23-10-4-5-11-25(23)38(27)20-21-7-2-1-3-8-21/h1-12,15,18,32H,13-14,16-17,19-20H2,(H,34,35)
InChIKeyIQOQXKJCYMEWCD-UHFFFAOYSA-N
XLogP5.14
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.14
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 2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 171522614) is 2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is Fc1cccnc1CNc1nccc2oc(CCNCCc3nc4ccccc4n3Cc3ccccc3)nc12.
What is the InChIKey of 2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is IQOQXKJCYMEWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O/c31-22-9-6-15-33-24(22)19-35-30-29-26(12-18-34-30)39-28(37-29)14-17-32-16-13-27-36-23-10-4-5-11-25(23)38(27)20-21-7-2-1-3-8-21/h1-12,15,18,32H,13-14,16-17,19-20H2,(H,34,35).
What are the key properties of 2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 521.60 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-benzylbenzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 171522614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).