2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile

C24H21ClN6O3 — CID 146221867

IUPAC2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(N[C@@H](C)c2cc3ccc(O[C@H](C)c4ccccn4)c(Cl)c3[nH]c2=O)ncc1C#N
InChIInChI=1S/C24H21ClN6O3/c1-13(29-24-28-12-16(11-26)23(31-24)33-3)17-10-15-7-8-19(20(25)21(15)30-22(17)32)34-14(2)18-6-4-5-9-27-18/h4-10,12-14H,1-3H3,(H,30,32)(H,28,29,31)/t13-,14+/m0/s1
InChIKeyCMBPHZUZIJMECF-UONOGXRCSA-N
MW476.92 g/mol
LogP4.56
Rot. Bonds7

About 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile

2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile (PubChem CID 146221867) has the molecular formula C24H21ClN6O3 and a molecular weight of 476.92 g/mol. Its IUPAC name is 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
PubChem CID146221867
Molecular FormulaC24H21ClN6O3
Molecular Weight476.92 g/mol
Exact Mass476.14
IUPAC Name2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(N[C@@H](C)c2cc3ccc(O[C@H](C)c4ccccn4)c(Cl)c3[nH]c2=O)ncc1C#N
InChIInChI=1S/C24H21ClN6O3/c1-13(29-24-28-12-16(11-26)23(31-24)33-3)17-10-15-7-8-19(20(25)21(15)30-22(17)32)34-14(2)18-6-4-5-9-27-18/h4-10,12-14H,1-3H3,(H,30,32)(H,28,29,31)/t13-,14+/m0/s1
InChIKeyCMBPHZUZIJMECF-UONOGXRCSA-N
XLogP4.56
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
CID 146221929
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile
CID 118953970
4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile
CID 135378345
2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile
CID 146222029
4-methoxy-3-(1-pyridin-2-ylethoxy)benzonitrile
CID 117053031
8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146222023
3-[2-[[(1S)-1-[6-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-1,3-thiazol-5-yl]-1,3-oxazolidin-2-one
CID 122637678
8-chloro-3-[(1S)-1-[[4-(1,3-oxazol-2-ylamino)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146221947
6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one
CID 122637701
3-methoxy-4-(1-pyridin-2-ylethoxy)benzoic acid
CID 117053449
8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146221826
6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 118953989

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile (CID 146221867) is 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile is COc1nc(N[C@@H](C)c2cc3ccc(O[C@H](C)c4ccccn4)c(Cl)c3[nH]c2=O)ncc1C#N.
What is the InChIKey of 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
The InChIKey is CMBPHZUZIJMECF-UONOGXRCSA-N. The full InChI is InChI=1S/C24H21ClN6O3/c1-13(29-24-28-12-16(11-26)23(31-24)33-3)17-10-15-7-8-19(20(25)21(15)30-22(17)32)34-14(2)18-6-4-5-9-27-18/h4-10,12-14H,1-3H3,(H,30,32)(H,28,29,31)/t13-,14+/m0/s1.
What are the key properties of 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile?
2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile has a molecular weight of 476.92 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 146221867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).