6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile

C20H27ClN4S — CID 99923187

IUPAC6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile
SMILESCCN(CC)CCC[C@H](C)Nc1c(C#N)c(SC)nc2ccc(Cl)cc12
InChIInChI=1S/C20H27ClN4S/c1-5-25(6-2)11-7-8-14(3)23-19-16-12-15(21)9-10-18(16)24-20(26-4)17(19)13-22/h9-10,12,14H,5-8,11H2,1-4H3,(H,23,24)/t14-/m0/s1
InChIKeyZOGRIYYVIOABOP-AWEZNQCLSA-N
MW390.98 g/mol
LogP5.40
Rot. Bonds9

About 6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile

6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile (PubChem CID 99923187) has the molecular formula C20H27ClN4S and a molecular weight of 390.98 g/mol. Its IUPAC name is 6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile
PubChem CID99923187
Molecular FormulaC20H27ClN4S
Molecular Weight390.98 g/mol
Exact Mass390.16
IUPAC Name6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile
SMILESCCN(CC)CCC[C@H](C)Nc1c(C#N)c(SC)nc2ccc(Cl)cc12
InChIInChI=1S/C20H27ClN4S/c1-5-25(6-2)11-7-8-14(3)23-19-16-12-15(21)9-10-18(16)24-20(26-4)17(19)13-22/h9-10,12,14H,5-8,11H2,1-4H3,(H,23,24)/t14-/m0/s1
InChIKeyZOGRIYYVIOABOP-AWEZNQCLSA-N
XLogP5.40
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.98
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloroacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 23422070
(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrate;dihydrochloride
CID 6604502
(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
CID 76971372
4-N-(6-chloro-2-ethylacridin-9-yl)-1-N-ethyl-1-N-propylpentane-1,4-diamine
CID 176557691
butane;4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 176972900
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine azide
CID 21151312
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid
CID 23616783
4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile
CID 81285374
4-N-[6-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 14668185
4-N-(7-chloro-3-fluoroquinolin-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 127027357
4-N-[7-chloro-2-[4-(4-chlorophenyl)phenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 68861292
5-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-dipropylhexane-1,5-diamine;hydrochloride
CID 44531335

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile (CID 99923187) is 6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile is CCN(CC)CCC[C@H](C)Nc1c(C#N)c(SC)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile?
The InChIKey is ZOGRIYYVIOABOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27ClN4S/c1-5-25(6-2)11-7-8-14(3)23-19-16-12-15(21)9-10-18(16)24-20(26-4)17(19)13-22/h9-10,12,14H,5-8,11H2,1-4H3,(H,23,24)/t14-/m0/s1.
What are the key properties of 6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile?
6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile has a molecular weight of 390.98 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 99923187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).