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

C39H36FN7O — CID 146662533

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESCc1cnc(CCNCCc2nc3c(NCc4ncccc4F)nccc3o2)n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36FN7O/c1-28-26-44-35(47(28)39(29-12-5-2-6-13-29,30-14-7-3-8-15-30)31-16-9-4-10-17-31)20-23-41-24-21-36-46-37-34(48-36)19-25-43-38(37)45-27-33-32(40)18-11-22-42-33/h2-19,22,25-26,41H,20-21,23-24,27H2,1H3,(H,43,45)
InChIKeyRPPBCNMBMJWXQY-UHFFFAOYSA-N
MW637.76 g/mol
LogP7.09
Rot. Bonds13

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

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 146662533) has the molecular formula C39H36FN7O and a molecular weight of 637.76 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-tritylimidazol-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-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID146662533
Molecular FormulaC39H36FN7O
Molecular Weight637.76 g/mol
Exact Mass637.30
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESCc1cnc(CCNCCc2nc3c(NCc4ncccc4F)nccc3o2)n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36FN7O/c1-28-26-44-35(47(28)39(29-12-5-2-6-13-29,30-14-7-3-8-15-30)31-16-9-4-10-17-31)20-23-41-24-21-36-46-37-34(48-36)19-25-43-38(37)45-27-33-32(40)18-11-22-42-33/h2-19,22,25-26,41H,20-21,23-24,27H2,1H3,(H,43,45)
InChIKeyRPPBCNMBMJWXQY-UHFFFAOYSA-N
XLogP7.09
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-tritylimidazol-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-(5-methyl-1-tritylimidazol-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-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 146662533) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-tritylimidazol-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-(5-methyl-1-tritylimidazol-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-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is Cc1cnc(CCNCCc2nc3c(NCc4ncccc4F)nccc3o2)n1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is RPPBCNMBMJWXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN7O/c1-28-26-44-35(47(28)39(29-12-5-2-6-13-29,30-14-7-3-8-15-30)31-16-9-4-10-17-31)20-23-41-24-21-36-46-37-34(48-36)19-25-43-38(37)45-27-33-32(40)18-11-22-42-33/h2-19,22,25-26,41H,20-21,23-24,27H2,1H3,(H,43,45).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 637.76 g/mol, XLogP of 7.09, 13 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-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 146662533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).