2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one

C32H39Cl2N5O6S — CID 58478361

IUPAC2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(SCCOCCOCCOCCOCCOCCN)c3)nc21
InChIInChI=1S/C32H39Cl2N5O6S/c1-39-30-23(20-26(31(39)40)29-27(33)6-3-7-28(29)34)22-36-32(38-30)37-24-4-2-5-25(21-24)46-19-18-45-17-16-44-15-14-43-13-12-42-11-10-41-9-8-35/h2-7,20-22H,8-19,35H2,1H3,(H,36,37,38)
InChIKeySSDOFYHGETXHDT-UHFFFAOYSA-N
MW692.67 g/mol
LogP5.18
Rot. Bonds21

About 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one

2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 58478361) has the molecular formula C32H39Cl2N5O6S and a molecular weight of 692.67 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID58478361
Molecular FormulaC32H39Cl2N5O6S
Molecular Weight692.67 g/mol
Exact Mass691.20
IUPAC Name2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(SCCOCCOCCOCCOCCOCCN)c3)nc21
InChIInChI=1S/C32H39Cl2N5O6S/c1-39-30-23(20-26(31(39)40)29-27(33)6-3-7-28(29)34)22-36-32(38-30)37-24-4-2-5-25(21-24)46-19-18-45-17-16-44-15-14-43-13-12-42-11-10-41-9-8-35/h2-7,20-22H,8-19,35H2,1H3,(H,36,37,38)
InChIKeySSDOFYHGETXHDT-UHFFFAOYSA-N
XLogP5.18
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 58478361) is 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(SCCOCCOCCOCCOCCOCCN)c3)nc21.
What is the InChIKey of 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SSDOFYHGETXHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N5O6S/c1-39-30-23(20-26(31(39)40)29-27(33)6-3-7-28(29)34)22-36-32(38-30)37-24-4-2-5-25(21-24)46-19-18-45-17-16-44-15-14-43-13-12-42-11-10-41-9-8-35/h2-7,20-22H,8-19,35H2,1H3,(H,36,37,38).
What are the key properties of 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 692.67 g/mol, XLogP of 5.18, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58478361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).