2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile

C23H19ClN6O3 — CID 118953762

IUPAC2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N
InChIInChI=1S/C23H19ClN6O3/c1-13(28-23-27-11-15(10-25)22(30-23)32-2)17-7-14-8-18(24)20(9-19(14)29-21(17)31)33-12-16-5-3-4-6-26-16/h3-9,11,13H,12H2,1-2H3,(H,29,31)(H,27,28,30)/t13-/m0/s1
InChIKeyFDOFXICXZHTQAU-ZDUSSCGKSA-N
MW462.90 g/mol
LogP4.00
Rot. Bonds7

About 2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile

2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile (PubChem CID 118953762) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is 2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
PubChem CID118953762
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Name2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N
InChIInChI=1S/C23H19ClN6O3/c1-13(28-23-27-11-15(10-25)22(30-23)32-2)17-7-14-8-18(24)20(9-19(14)29-21(17)31)33-12-16-5-3-4-6-26-16/h3-9,11,13H,12H2,1-2H3,(H,29,31)(H,27,28,30)/t13-/m0/s1
InChIKeyFDOFXICXZHTQAU-ZDUSSCGKSA-N
XLogP4.00
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile (CID 118953762) is 2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile is COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N.
What is the InChIKey of 2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
The InChIKey is FDOFXICXZHTQAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c1-13(28-23-27-11-15(10-25)22(30-23)32-2)17-7-14-8-18(24)20(9-19(14)29-21(17)31)33-12-16-5-3-4-6-26-16/h3-9,11,13H,12H2,1-2H3,(H,29,31)(H,27,28,30)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile has a molecular weight of 462.90 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 118953762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).