7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine

C40H51ClN10O6S2 — CID 167678680

IUPAC7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine
SMILESCS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2cc3c(cn2)cc(C#N)c(=O)n3C2CCCC2)CC1.N#Cc1cc2cnc(Cl)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C20H25N5O3S.C14H12ClN3O.C6H14N2O2S/c1-29(27,28)24-8-6-16(7-9-24)23-19-11-18-15(13-22-19)10-14(12-21)20(26)25(18)17-4-2-3-5-17;15-13-6-12-10(8-17-13)5-9(7-16)14(19)18(12)11-3-1-2-4-11;1-11(9,10)8-4-2-6(7)3-5-8/h10-11,13,16-17H,2-9H2,1H3,(H,22,23);5-6,8,11H,1-4H2;6H,2-5,7H2,1H3
InChIKeyVEVRJJSQEAPJNX-UHFFFAOYSA-N
MW867.50 g/mol
LogP4.62
Rot. Bonds6

About 7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine

7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine (PubChem CID 167678680) has the molecular formula C40H51ClN10O6S2 and a molecular weight of 867.50 g/mol. Its IUPAC name is 7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine
PubChem CID167678680
Molecular FormulaC40H51ClN10O6S2
Molecular Weight867.50 g/mol
Exact Mass866.31
IUPAC Name7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine
SMILESCS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2cc3c(cn2)cc(C#N)c(=O)n3C2CCCC2)CC1.N#Cc1cc2cnc(Cl)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C20H25N5O3S.C14H12ClN3O.C6H14N2O2S/c1-29(27,28)24-8-6-16(7-9-24)23-19-11-18-15(13-22-19)10-14(12-21)20(26)25(18)17-4-2-3-5-17;15-13-6-12-10(8-17-13)5-9(7-16)14(19)18(12)11-3-1-2-4-11;1-11(9,10)8-4-2-6(7)3-5-8/h10-11,13,16-17H,2-9H2,1H3,(H,22,23);5-6,8,11H,1-4H2;6H,2-5,7H2,1H3
InChIKeyVEVRJJSQEAPJNX-UHFFFAOYSA-N
XLogP4.62
TPSA230.17 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine
CID 167674624
8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458968
8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458765
8-cyclopentyl-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458593
8-cyclopentyl-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458866
1-cyclopentyl-2-oxo-7-(4-piperazin-1-ylanilino)-1,6-naphthyridine-3-carbonitrile
CID 155458659
8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155459013
8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
CID 155572173
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine
CID 90245389
4-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carbonitrile
CID 167193639
4-methyl-1-[7-[(1-methylsulfonylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]piperidin-4-ol
CID 172600965

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine?
The IUPAC name of 7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine (CID 167678680) is 7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for 7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for 7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine is CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2cc3c(cn2)cc(C#N)c(=O)n3C2CCCC2)CC1.N#Cc1cc2cnc(Cl)cc2n(C2CCCC2)c1=O.
What is the InChIKey of 7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine?
The InChIKey is VEVRJJSQEAPJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S.C14H12ClN3O.C6H14N2O2S/c1-29(27,28)24-8-6-16(7-9-24)23-19-11-18-15(13-22-19)10-14(12-21)20(26)25(18)17-4-2-3-5-17;15-13-6-12-10(8-17-13)5-9(7-16)14(19)18(12)11-3-1-2-4-11;1-11(9,10)8-4-2-6(7)3-5-8/h10-11,13,16-17H,2-9H2,1H3,(H,22,23);5-6,8,11H,1-4H2;6H,2-5,7H2,1H3.
What are the key properties of 7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine?
7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine has a molecular weight of 867.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridine-3-carbonitrile;1-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxo-1,6-naphthyridine-3-carbonitrile;1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 167678680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).