N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine

C44H30F2N6S2 — CID 46842345

IUPACN-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine
SMILESCc1ccc2c(Nc3cc(C#Cc4ccc(Sc5ccc(F)cc5)c(Nc5ccnc6nc(C)ccc56)c4)ccc3Sc3ccc(F)cc3)ccnc2n1
InChIInChI=1S/C44H30F2N6S2/c1-27-3-17-35-37(21-23-47-43(35)49-27)51-39-25-29(7-19-41(39)53-33-13-9-31(45)10-14-33)5-6-30-8-20-42(54-34-15-11-32(46)12-16-34)40(26-30)52-38-22-24-48-44-36(38)18-4-28(2)50-44/h3-4,7-26H,1-2H3,(H,47,49,51)(H,48,50,52)
InChIKeyGQAPFMICXXSGPH-UHFFFAOYSA-N
MW744.90 g/mol
LogP11.66
Rot. Bonds8

About N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine

N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine (PubChem CID 46842345) has the molecular formula C44H30F2N6S2 and a molecular weight of 744.90 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine
PubChem CID46842345
Molecular FormulaC44H30F2N6S2
Molecular Weight744.90 g/mol
Exact Mass744.19
IUPAC NameN-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine
SMILESCc1ccc2c(Nc3cc(C#Cc4ccc(Sc5ccc(F)cc5)c(Nc5ccnc6nc(C)ccc56)c4)ccc3Sc3ccc(F)cc3)ccnc2n1
InChIInChI=1S/C44H30F2N6S2/c1-27-3-17-35-37(21-23-47-43(35)49-27)51-39-25-29(7-19-41(39)53-33-13-9-31(45)10-14-33)5-6-30-8-20-42(54-34-15-11-32(46)12-16-34)40(26-30)52-38-22-24-48-44-36(38)18-4-28(2)50-44/h3-4,7-26H,1-2H3,(H,47,49,51)(H,48,50,52)
InChIKeyGQAPFMICXXSGPH-UHFFFAOYSA-N
XLogP11.66
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine?
The IUPAC name of N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine (CID 46842345) is N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine is Cc1ccc2c(Nc3cc(C#Cc4ccc(Sc5ccc(F)cc5)c(Nc5ccnc6nc(C)ccc56)c4)ccc3Sc3ccc(F)cc3)ccnc2n1.
What is the InChIKey of N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine?
The InChIKey is GQAPFMICXXSGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F2N6S2/c1-27-3-17-35-37(21-23-47-43(35)49-27)51-39-25-29(7-19-41(39)53-33-13-9-31(45)10-14-33)5-6-30-8-20-42(54-34-15-11-32(46)12-16-34)40(26-30)52-38-22-24-48-44-36(38)18-4-28(2)50-44/h3-4,7-26H,1-2H3,(H,47,49,51)(H,48,50,52).
What are the key properties of N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine?
N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine has a molecular weight of 744.90 g/mol, XLogP of 11.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine is sourced from PubChem (CID 46842345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).