2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol

C20H27N5OS — CID 172601127

IUPAC2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol
SMILESCSN1CCC(Nc2cc3c(N4CC5(CC(O)C5)C4)nccc3cn2)CC1
InChIInChI=1S/C20H27N5OS/c1-27-25-6-3-15(4-7-25)23-18-8-17-14(11-22-18)2-5-21-19(17)24-12-20(13-24)9-16(26)10-20/h2,5,8,11,15-16,26H,3-4,6-7,9-10,12-13H2,1H3,(H,22,23)
InChIKeyPXNVGJNRDOUPLW-UHFFFAOYSA-N
MW385.54 g/mol
LogP2.75
Rot. Bonds4

About 2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol

2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol (PubChem CID 172601127) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is 2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol
PubChem CID172601127
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol
SMILESCSN1CCC(Nc2cc3c(N4CC5(CC(O)C5)C4)nccc3cn2)CC1
InChIInChI=1S/C20H27N5OS/c1-27-25-6-3-15(4-7-25)23-18-8-17-14(11-22-18)2-5-21-19(17)24-12-20(13-24)9-16(26)10-20/h2,5,8,11,15-16,26H,3-4,6-7,9-10,12-13H2,1H3,(H,22,23)
InChIKeyPXNVGJNRDOUPLW-UHFFFAOYSA-N
XLogP2.75
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]phenyl]methanol
CID 172600250
4-methyl-1-[7-[(1-methylsulfonylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]piperidin-4-ol
CID 172600965
5-(3,6-dihydro-2H-pyran-4-yl)-N-(1-methylsulfanylpiperidin-4-yl)-2,6-naphthyridin-3-amine
CID 172600610
1-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridine-1-carbonyl]pyrrolidine-3-carbonitrile
CID 172600222
5-(6-methyl-1H-indazol-5-yl)-N-(1-methylsulfanylpiperidin-4-yl)-2,6-naphthyridin-3-amine
CID 172600777
5-(4,4-difluoropiperidin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)-2,6-naphthyridin-3-amine
CID 172600381
2-[4-[7-[(1-methylsulfonylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]piperazin-1-yl]ethanol
CID 172600695
N-(1-ethenylsulfanylpiperidin-4-yl)-5-(3-methyl-4-pyridinyl)-2,6-naphthyridin-3-amine
CID 172601045
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol
CID 170739922
4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 142289513
ethane;(3-methylpiperidin-1-yl)-[7-[(1-methylsulfonylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]methanone;molecular hydrogen
CID 172600523
N-(1-methylsulfanylpiperidin-4-yl)-8-pyrrolidin-1-ylquinazolin-2-amine
CID 170740161

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol?
The IUPAC name of 2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol (CID 172601127) is 2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol.
What is the SMILES notation for 2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol?
The canonical SMILES for 2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol is CSN1CCC(Nc2cc3c(N4CC5(CC(O)C5)C4)nccc3cn2)CC1.
What is the InChIKey of 2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol?
The InChIKey is PXNVGJNRDOUPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-27-25-6-3-15(4-7-25)23-18-8-17-14(11-22-18)2-5-21-19(17)24-12-20(13-24)9-16(26)10-20/h2,5,8,11,15-16,26H,3-4,6-7,9-10,12-13H2,1H3,(H,22,23).
What are the key properties of 2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol?
2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol has a molecular weight of 385.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 172601127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).