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

C42H40FN7O — CID 146662618

IUPAC2-[2-[2-[5-(cyclopropylmethyl)-1-tritylimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFc1cccnc1CNc1nccc2oc(CCNCCc3ncc(CC4CC4)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C42H40FN7O/c43-35-17-10-23-45-36(35)29-48-41-40-37(20-26-46-41)51-39(49-40)22-25-44-24-21-38-47-28-34(27-30-18-19-30)50(38)42(31-11-4-1-5-12-31,32-13-6-2-7-14-32)33-15-8-3-9-16-33/h1-17,20,23,26,28,30,44H,18-19,21-22,24-25,27,29H2,(H,46,48)
InChIKeyBTNKDKOOGPNPBW-UHFFFAOYSA-N
MW677.83 g/mol
LogP7.73
Rot. Bonds15

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

2-[2-[2-[5-(cyclopropylmethyl)-1-tritylimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 146662618) has the molecular formula C42H40FN7O and a molecular weight of 677.83 g/mol. Its IUPAC name is 2-[2-[2-[5-(cyclopropylmethyl)-1-tritylimidazol-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-[5-(cyclopropylmethyl)-1-tritylimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID146662618
Molecular FormulaC42H40FN7O
Molecular Weight677.83 g/mol
Exact Mass677.33
IUPAC Name2-[2-[2-[5-(cyclopropylmethyl)-1-tritylimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFc1cccnc1CNc1nccc2oc(CCNCCc3ncc(CC4CC4)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C42H40FN7O/c43-35-17-10-23-45-36(35)29-48-41-40-37(20-26-46-41)51-39(49-40)22-25-44-24-21-38-47-28-34(27-30-18-19-30)50(38)42(31-11-4-1-5-12-31,32-13-6-2-7-14-32)33-15-8-3-9-16-33/h1-17,20,23,26,28,30,44H,18-19,21-22,24-25,27,29H2,(H,46,48)
InChIKeyBTNKDKOOGPNPBW-UHFFFAOYSA-N
XLogP7.73
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 57.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-(cyclopropylmethyl)-1-tritylimidazol-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-[5-(cyclopropylmethyl)-1-tritylimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 146662618) is 2-[2-[2-[5-(cyclopropylmethyl)-1-tritylimidazol-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-[5-(cyclopropylmethyl)-1-tritylimidazol-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-[5-(cyclopropylmethyl)-1-tritylimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is Fc1cccnc1CNc1nccc2oc(CCNCCc3ncc(CC4CC4)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12.
What is the InChIKey of 2-[2-[2-[5-(cyclopropylmethyl)-1-tritylimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is BTNKDKOOGPNPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40FN7O/c43-35-17-10-23-45-36(35)29-48-41-40-37(20-26-46-41)51-39(49-40)22-25-44-24-21-38-47-28-34(27-30-18-19-30)50(38)42(31-11-4-1-5-12-31,32-13-6-2-7-14-32)33-15-8-3-9-16-33/h1-17,20,23,26,28,30,44H,18-19,21-22,24-25,27,29H2,(H,46,48).
What are the key properties of 2-[2-[2-[5-(cyclopropylmethyl)-1-tritylimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
2-[2-[2-[5-(cyclopropylmethyl)-1-tritylimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 677.83 g/mol, XLogP of 7.73, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-(cyclopropylmethyl)-1-tritylimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 146662618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).