N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine

C45H34F2N6S2 — CID 163747798

IUPACN-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine
SMILESCc1ccc2c(n1)NCC(C)/C2=N\c1cc(C#Cc2ccc(Sc3ccc(F)cc3)c(Nc3ccnc4nc(C)ccc34)c2)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C45H34F2N6S2/c1-27-26-49-45-37(19-5-29(3)51-45)43(27)53-40-25-31(9-21-42(40)55-35-16-12-33(47)13-17-35)7-6-30-8-20-41(54-34-14-10-32(46)11-15-34)39(24-30)52-38-22-23-48-44-36(38)18-4-28(2)50-44/h4-5,8-25,27H,26H2,1-3H3,(H,49,51)(H,48,50,52)/b53-43+
InChIKeyQMCZAPLNYAGFAF-HHOMZDCWSA-N
MW760.94 g/mol
LogP11.55
Rot. Bonds7

About N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine

N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine (PubChem CID 163747798) has the molecular formula C45H34F2N6S2 and a molecular weight of 760.94 g/mol. Its IUPAC name is N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine.

Molecular Properties

Compound NameN-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine
PubChem CID163747798
Molecular FormulaC45H34F2N6S2
Molecular Weight760.94 g/mol
Exact Mass760.23
IUPAC NameN-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine
SMILESCc1ccc2c(n1)NCC(C)/C2=N\c1cc(C#Cc2ccc(Sc3ccc(F)cc3)c(Nc3ccnc4nc(C)ccc34)c2)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C45H34F2N6S2/c1-27-26-49-45-37(19-5-29(3)51-45)43(27)53-40-25-31(9-21-42(40)55-35-16-12-33(47)13-17-35)7-6-30-8-20-41(54-34-14-10-32(46)11-15-34)39(24-30)52-38-22-23-48-44-36(38)18-4-28(2)50-44/h4-5,8-25,27H,26H2,1-3H3,(H,49,51)(H,48,50,52)/b53-43+
InChIKeyQMCZAPLNYAGFAF-HHOMZDCWSA-N
XLogP11.55
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine with MolForge

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Related Compounds

7-methyl-N-(5-methyl-2-phenylsulfanyl-phenyl)-1,8-naphthyridin-4-amine
CID 16214862
N-(5-methyl-2-phenylsulfanyl-phenyl)-7-propyl-pyrido[2,3-d]pyrimidin-4-amine
CID 57400083
7-isobutyl-N-(5-methyl-2-phenylsulfanyl-phenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 57403546
7-cyclobutyl-N-(5-methyl-2-phenylsulfanyl-phenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 57391321
7-isopropyl-N-(5-methyl-2-phenylsulfanyl-phenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 57391391
7-cyclopropyl-N-(5-methyl-2-phenylsulfanyl-phenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 57391392
7-ethyl-N-(5-methyl-2-phenylsulfanyl-phenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 57396649
7-methyl-N-(5-methyl-2-phenylsulfanyl-phenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 57401889
N-[2-(4-fluorophenyl)sulfanyl-5-methyl-phenyl]-7-methyl-pyrido[2,3-d]pyrimidin-4-amine
CID 57391389
N-[2-(4-fluorophenyl)sulfanyl-5-methyl-phenyl]-7-isopropyl-pyrido[2,3-d]pyrimidin-4-amine
CID 57393156
2-(2-fluorophenyl)-6-N-[(4-methylsulfanylphenyl)methyl]-4-N-pyridin-4-ylquinazoline-4,6-diamine
CID 9912428
N-[3,5-difluoro-4-[4-methyl-2-[(7-propyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]acetamide
CID 24898185

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine?
The IUPAC name of N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine (CID 163747798) is N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine.
What is the SMILES notation for N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine?
The canonical SMILES for N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine is Cc1ccc2c(n1)NCC(C)/C2=N\c1cc(C#Cc2ccc(Sc3ccc(F)cc3)c(Nc3ccnc4nc(C)ccc34)c2)ccc1Sc1ccc(F)cc1.
What is the InChIKey of N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine?
The InChIKey is QMCZAPLNYAGFAF-HHOMZDCWSA-N. The full InChI is InChI=1S/C45H34F2N6S2/c1-27-26-49-45-37(19-5-29(3)51-45)43(27)53-40-25-31(9-21-42(40)55-35-16-12-33(47)13-17-35)7-6-30-8-20-41(54-34-14-10-32(46)11-15-34)39(24-30)52-38-22-23-48-44-36(38)18-4-28(2)50-44/h4-5,8-25,27H,26H2,1-3H3,(H,49,51)(H,48,50,52)/b53-43+.
What are the key properties of N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine?
N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine has a molecular weight of 760.94 g/mol, XLogP of 11.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine is sourced from PubChem (CID 163747798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).