6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one

C30H27N5OS — CID 172600047

IUPAC6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(SNC6CCC6)cc5)cc34)ccc21
InChIInChI=1S/C30H27N5OS/c1-30(2)25-12-6-19(16-27(25)34-29(30)36)7-13-26-24-17-28(32-18-20(24)14-15-31-26)33-21-8-10-23(11-9-21)37-35-22-4-3-5-22/h6,8-12,14-18,22,35H,3-5H2,1-2H3,(H,32,33)(H,34,36)
InChIKeyKJFNRLMRBAJMFD-UHFFFAOYSA-N
MW505.65 g/mol
LogP6.15
Rot. Bonds5

About 6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one

6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 172600047) has the molecular formula C30H27N5OS and a molecular weight of 505.65 g/mol. Its IUPAC name is 6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID172600047
Molecular FormulaC30H27N5OS
Molecular Weight505.65 g/mol
Exact Mass505.19
IUPAC Name6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(SNC6CCC6)cc5)cc34)ccc21
InChIInChI=1S/C30H27N5OS/c1-30(2)25-12-6-19(16-27(25)34-29(30)36)7-13-26-24-17-28(32-18-20(24)14-15-31-26)33-21-8-10-23(11-9-21)37-35-22-4-3-5-22/h6,8-12,14-18,22,35H,3-5H2,1-2H3,(H,32,33)(H,34,36)
InChIKeyKJFNRLMRBAJMFD-UHFFFAOYSA-N
XLogP6.15
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
CID 172600481
6-[2-[7-(4-cyclobutylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 172600236
3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one
CID 172601226
6-[2-[7-(4-cyclopropylsulfanyl-2-methoxyanilino)-2,6-naphthyridin-1-yl]ethynyl]spiro[1H-indole-3,1'-cyclobutane]-2-one
CID 172600846
5-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-(propan-2-ylamino)sulfanylphenyl]-2,6-naphthyridin-3-amine
CID 172601108
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
5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one
CID 172600323
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600888
N-(4-methylsulfonylphenyl)-5-(2-pyridin-3-ylethynyl)-2,6-naphthyridin-3-amine
CID 172601046
4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid
CID 172600003
5-[2-(2-methoxy-4-pyridinyl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600118
5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600378

Frequently Asked Questions

What is the IUPAC name of 6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one (CID 172600047) is 6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(SNC6CCC6)cc5)cc34)ccc21.
What is the InChIKey of 6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is KJFNRLMRBAJMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5OS/c1-30(2)25-12-6-19(16-27(25)34-29(30)36)7-13-26-24-17-28(32-18-20(24)14-15-31-26)33-21-8-10-23(11-9-21)37-35-22-4-3-5-22/h6,8-12,14-18,22,35H,3-5H2,1-2H3,(H,32,33)(H,34,36).
What are the key properties of 6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one?
6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 505.65 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[7-[4-(cyclobutylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 172600047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).