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

C23H26FN7O — CID 147146987

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-prop-2-enylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESC=CCn1c(C)cnc1CCNCCc1nc2c(NCc3ncccc3F)nccc2o1
InChIInChI=1S/C23H26FN7O/c1-3-13-31-16(2)14-28-20(31)7-10-25-11-8-21-30-22-19(32-21)6-12-27-23(22)29-15-18-17(24)5-4-9-26-18/h3-6,9,12,14,25H,1,7-8,10-11,13,15H2,2H3,(H,27,29)
InChIKeyBTFXBHBLTRMLDY-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.43
Rot. Bonds11

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-prop-2-enylimidazol-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-prop-2-enylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 147146987) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-prop-2-enylimidazol-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-prop-2-enylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID147146987
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-prop-2-enylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESC=CCn1c(C)cnc1CCNCCc1nc2c(NCc3ncccc3F)nccc2o1
InChIInChI=1S/C23H26FN7O/c1-3-13-31-16(2)14-28-20(31)7-10-25-11-8-21-30-22-19(32-21)6-12-27-23(22)29-15-18-17(24)5-4-9-26-18/h3-6,9,12,14,25H,1,7-8,10-11,13,15H2,2H3,(H,27,29)
InChIKeyBTFXBHBLTRMLDY-UHFFFAOYSA-N
XLogP3.43
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(5-methyl-1-prop-2-enylimidazol-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-prop-2-enylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 147146987) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-prop-2-enylimidazol-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-prop-2-enylimidazol-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-prop-2-enylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is C=CCn1c(C)cnc1CCNCCc1nc2c(NCc3ncccc3F)nccc2o1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-prop-2-enylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is BTFXBHBLTRMLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-3-13-31-16(2)14-28-20(31)7-10-25-11-8-21-30-22-19(32-21)6-12-27-23(22)29-15-18-17(24)5-4-9-26-18/h3-6,9,12,14,25H,1,7-8,10-11,13,15H2,2H3,(H,27,29).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-prop-2-enylimidazol-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-prop-2-enylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 435.51 g/mol, XLogP of 3.43, 11 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-prop-2-enylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 147146987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).