5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one

C22H26FN5O2 — CID 59002903

IUPAC5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one
SMILESCOc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)ccn(C3CCCC3)c12
InChIInChI=1S/C22H26FN5O2/c1-30-22-20(27-12-11-26-16-8-4-5-10-25-16)18(23)19(24)17-15(29)9-13-28(21(17)22)14-6-2-3-7-14/h4-5,8-10,13-14,27H,2-3,6-7,11-12,24H2,1H3,(H,25,26)
InChIKeyWYWUZQBGCSPUIN-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.77
Rot. Bonds7

About 5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one

5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one (PubChem CID 59002903) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one.

Molecular Properties

Compound Name5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one
PubChem CID59002903
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one
SMILESCOc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)ccn(C3CCCC3)c12
InChIInChI=1S/C22H26FN5O2/c1-30-22-20(27-12-11-26-16-8-4-5-10-25-16)18(23)19(24)17-15(29)9-13-28(21(17)22)14-6-2-3-7-14/h4-5,8-10,13-14,27H,2-3,6-7,11-12,24H2,1H3,(H,25,26)
InChIKeyWYWUZQBGCSPUIN-UHFFFAOYSA-N
XLogP3.77
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one?
The IUPAC name of 5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one (CID 59002903) is 5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one.
What is the SMILES notation for 5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one?
The canonical SMILES for 5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one is COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)ccn(C3CCCC3)c12.
What is the InChIKey of 5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one?
The InChIKey is WYWUZQBGCSPUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-30-22-20(27-12-11-26-16-8-4-5-10-25-16)18(23)19(24)17-15(29)9-13-28(21(17)22)14-6-2-3-7-14/h4-5,8-10,13-14,27H,2-3,6-7,11-12,24H2,1H3,(H,25,26).
What are the key properties of 5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one?
5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one has a molecular weight of 411.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopentyl-6-fluoro-8-methoxy-7-[2-(pyridin-2-ylamino)ethylamino]quinolin-4-one is sourced from PubChem (CID 59002903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).