1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile

C20H24N6OS — CID 172600222

IUPAC1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile
SMILESCSN1CCC(Nc2cc3c(C(=O)N4CCC(C#N)C4)nccc3cn2)CC1
InChIInChI=1S/C20H24N6OS/c1-28-26-8-4-16(5-9-26)24-18-10-17-15(12-23-18)2-6-22-19(17)20(27)25-7-3-14(11-21)13-25/h2,6,10,12,14,16H,3-5,7-9,13H2,1H3,(H,23,24)
InChIKeyNDALBDKHYYMXQO-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.77
Rot. Bonds4

About 1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile

1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile (PubChem CID 172600222) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile
PubChem CID172600222
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile
SMILESCSN1CCC(Nc2cc3c(C(=O)N4CCC(C#N)C4)nccc3cn2)CC1
InChIInChI=1S/C20H24N6OS/c1-28-26-8-4-16(5-9-26)24-18-10-17-15(12-23-18)2-6-22-19(17)20(27)25-7-3-14(11-21)13-25/h2,6,10,12,14,16H,3-5,7-9,13H2,1H3,(H,23,24)
InChIKeyNDALBDKHYYMXQO-UHFFFAOYSA-N
XLogP2.77
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3-methylpiperidin-1-yl)-[7-[(1-methylsulfonylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]methanone;molecular hydrogen
CID 172600523
[4-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]phenyl]methanol
CID 172600250
2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol
CID 172601127
5-(3,6-dihydro-2H-pyran-4-yl)-N-(1-methylsulfanylpiperidin-4-yl)-2,6-naphthyridin-3-amine
CID 172600610
5-(6-methyl-1H-indazol-5-yl)-N-(1-methylsulfanylpiperidin-4-yl)-2,6-naphthyridin-3-amine
CID 172600777
isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779
4-methyl-1-[7-[(1-methylsulfonylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]piperidin-4-ol
CID 172600965
N-(1-ethenylsulfanylpiperidin-4-yl)-5-(3-methyl-4-pyridinyl)-2,6-naphthyridin-3-amine
CID 172601045
4-[(4-methoxy-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 139925030
3-[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626816
1-[4-[(4-propan-2-yl-2-pyridinyl)amino]piperidin-1-yl]ethanone
CID 118929980
[3-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 172600335

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile (CID 172600222) is 1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile is CSN1CCC(Nc2cc3c(C(=O)N4CCC(C#N)C4)nccc3cn2)CC1.
What is the InChIKey of 1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile?
The InChIKey is NDALBDKHYYMXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-28-26-8-4-16(5-9-26)24-18-10-17-15(12-23-18)2-6-22-19(17)20(27)25-7-3-14(11-21)13-25/h2,6,10,12,14,16H,3-5,7-9,13H2,1H3,(H,23,24).
What are the key properties of 1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile?
1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile has a molecular weight of 396.52 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 172600222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).