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

C29H33FN8O2 — CID 171522698

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFc1cccnc1CNc1nccc2oc(CCNCCc3nc4ccccc4n3CCN3CCOCC3)nc12
InChIInChI=1S/C29H33FN8O2/c30-21-4-3-10-32-23(21)20-34-29-28-25(7-13-33-29)40-27(36-28)9-12-31-11-8-26-35-22-5-1-2-6-24(22)38(26)15-14-37-16-18-39-19-17-37/h1-7,10,13,31H,8-9,11-12,14-20H2,(H,33,34)
InChIKeyFVPIBBDRGBTARE-UHFFFAOYSA-N
MW544.64 g/mol
LogP3.43
Rot. Bonds12

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 171522698) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID171522698
Molecular FormulaC29H33FN8O2
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFc1cccnc1CNc1nccc2oc(CCNCCc3nc4ccccc4n3CCN3CCOCC3)nc12
InChIInChI=1S/C29H33FN8O2/c30-21-4-3-10-32-23(21)20-34-29-28-25(7-13-33-29)40-27(36-28)9-12-31-11-8-26-35-22-5-1-2-6-24(22)38(26)15-14-37-16-18-39-19-17-37/h1-7,10,13,31H,8-9,11-12,14-20H2,(H,33,34)
InChIKeyFVPIBBDRGBTARE-UHFFFAOYSA-N
XLogP3.43
TPSA106.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 171522698) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is Fc1cccnc1CNc1nccc2oc(CCNCCc3nc4ccccc4n3CCN3CCOCC3)nc12.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is FVPIBBDRGBTARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c30-21-4-3-10-32-23(21)20-34-29-28-25(7-13-33-29)40-27(36-28)9-12-31-11-8-26-35-22-5-1-2-6-24(22)38(26)15-14-37-16-18-39-19-17-37/h1-7,10,13,31H,8-9,11-12,14-20H2,(H,33,34).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 544.64 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 171522698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).