6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one

C31H26N4O2S — CID 172600846

IUPAC6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one
SMILESCOc1cc(SC2CC2)ccc1Nc1cc2c(C#Cc3ccc4c(c3)NC(=O)C43CCC3)nccc2cn1
InChIInChI=1S/C31H26N4O2S/c1-37-28-16-22(38-21-5-6-21)7-10-26(28)34-29-17-23-20(18-33-29)11-14-32-25(23)9-4-19-3-8-24-27(15-19)35-30(36)31(24)12-2-13-31/h3,7-8,10-11,14-18,21H,2,5-6,12-13H2,1H3,(H,33,34)(H,35,36)
InChIKeyJNUBOJSNBDLJBQ-UHFFFAOYSA-N
MW518.64 g/mol
LogP6.41
Rot. Bonds5

About 6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one

6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one (PubChem CID 172600846) has the molecular formula C31H26N4O2S and a molecular weight of 518.64 g/mol. Its IUPAC name is 6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one.

Molecular Properties

Compound Name6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one
PubChem CID172600846
Molecular FormulaC31H26N4O2S
Molecular Weight518.64 g/mol
Exact Mass518.18
IUPAC Name6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one
SMILESCOc1cc(SC2CC2)ccc1Nc1cc2c(C#Cc3ccc4c(c3)NC(=O)C43CCC3)nccc2cn1
InChIInChI=1S/C31H26N4O2S/c1-37-28-16-22(38-21-5-6-21)7-10-26(28)34-29-17-23-20(18-33-29)11-14-32-25(23)9-4-19-3-8-24-27(15-19)35-30(36)31(24)12-2-13-31/h3,7-8,10-11,14-18,21H,2,5-6,12-13H2,1H3,(H,33,34)(H,35,36)
InChIKeyJNUBOJSNBDLJBQ-UHFFFAOYSA-N
XLogP6.41
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[7-(4-cyclobutylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 172600236
6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
CID 172600481
6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
CID 172600047
6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one
CID 172600738
3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one
CID 172601226
5-[2-(2-methoxy-4-pyridinyl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600118
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600888
4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid
CID 172600003
6-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166135366
6-(2-methoxy-3-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 138051431
5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600378
5-methoxy-6-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 164533890

Frequently Asked Questions

What is the IUPAC name of 6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one?
The IUPAC name of 6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one (CID 172600846) is 6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one.
What is the SMILES notation for 6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one?
The canonical SMILES for 6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one is COc1cc(SC2CC2)ccc1Nc1cc2c(C#Cc3ccc4c(c3)NC(=O)C43CCC3)nccc2cn1.
What is the InChIKey of 6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one?
The InChIKey is JNUBOJSNBDLJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2S/c1-37-28-16-22(38-21-5-6-21)7-10-26(28)34-29-17-23-20(18-33-29)11-14-32-25(23)9-4-19-3-8-24-27(15-19)35-30(36)31(24)12-2-13-31/h3,7-8,10-11,14-18,21H,2,5-6,12-13H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one?
6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one has a molecular weight of 518.64 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one is sourced from PubChem (CID 172600846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).