5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline

C67H76Cl3FN18O2 — CID 168978326

IUPAC5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline
SMILESC/N=C/c1cc(-c2ccc3c(Cl)c(N4CCNCC4)cnc3n2)cc(F)c1N.CCCCNC1CCN(c2cnc3nc(-c4cc(/C=N/C)c(N)cc4O)cc(Cl)c3c2)C1.[H]/N=C/c1cc(-c2cc(Cl)c3cc(N4CCC(NCCCC)C4)cnc3n2)c(O)cc1N
InChIInChI=1S/C24H29ClN6O.C23H27ClN6O.C20H20ClFN6/c1-3-4-6-28-16-5-7-31(14-16)17-9-18-20(25)10-22(30-24(18)29-13-17)19-8-15(12-27-2)21(26)11-23(19)32;1-2-3-5-27-15-4-6-30(13-15)16-8-17-19(24)9-21(29-23(17)28-12-16)18-7-14(11-25)20(26)10-22(18)31;1-24-10-13-8-12(9-15(22)19(13)23)16-3-2-14-18(21)17(11-26-20(14)27-16)28-6-4-25-5-7-28/h8-13,16,28,32H,3-7,14,26H2,1-2H3;7-12,15,25,27,31H,2-6,13,26H2,1H3;2-3,8-11,25H,4-7,23H2,1H3/b27-12+;25-11+;24-10+
InChIKeyPOJYZWLBRPWNAX-YVYCGLJRSA-N
MW1290.83 g/mol
LogP11.59
Rot. Bonds17

About 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline

5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline (PubChem CID 168978326) has the molecular formula C67H76Cl3FN18O2 and a molecular weight of 1290.83 g/mol. Its IUPAC name is 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline.

Molecular Properties

Compound Name5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline
PubChem CID168978326
Molecular FormulaC67H76Cl3FN18O2
Molecular Weight1290.83 g/mol
Exact Mass1288.54
IUPAC Name5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline
SMILESC/N=C/c1cc(-c2ccc3c(Cl)c(N4CCNCC4)cnc3n2)cc(F)c1N.CCCCNC1CCN(c2cnc3nc(-c4cc(/C=N/C)c(N)cc4O)cc(Cl)c3c2)C1.[H]/N=C/c1cc(-c2cc(Cl)c3cc(N4CCC(NCCCC)C4)cnc3n2)c(O)cc1N
InChIInChI=1S/C24H29ClN6O.C23H27ClN6O.C20H20ClFN6/c1-3-4-6-28-16-5-7-31(14-16)17-9-18-20(25)10-22(30-24(18)29-13-17)19-8-15(12-27-2)21(26)11-23(19)32;1-2-3-5-27-15-4-6-30(13-15)16-8-17-19(24)9-21(29-23(17)28-12-16)18-7-14(11-25)20(26)10-22(18)31;1-24-10-13-8-12(9-15(22)19(13)23)16-3-2-14-18(21)17(11-26-20(14)27-16)28-6-4-25-5-7-28/h8-13,16,28,32H,3-7,14,26H2,1-2H3;7-12,15,25,27,31H,2-6,13,26H2,1H3;2-3,8-11,25H,4-7,23H2,1H3/b27-12+;25-11+;24-10+
InChIKeyPOJYZWLBRPWNAX-YVYCGLJRSA-N
XLogP11.59
TPSA290.24 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001290.83
LogP ≤ 511.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline with MolForge

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Related Compounds

4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline
CID 168978886
1-[7-[4-amino-2-methoxy-5-(methyliminomethyl)phenyl]-1,8-naphthyridin-3-yl]-N-tert-butylpyrrolidin-3-amine
CID 170013676
3-amino-6-[6-[3-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-4-(methyliminomethyl)phenol;ethane
CID 168978591
3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol
CID 170013460
4-chloro-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-piperazin-1-yl-1,8-naphthyridine
CID 168979090
2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane
CID 168977513
(3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-methylsulfanyl-N-propylpyrrolidin-3-amine
CID 170019279
5-[6-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol
CID 168978359
4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine
CID 142537385
N-[(3,4-dichlorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68962965
5-[5-chloro-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol
CID 170012033
N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 62809687

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline?
The IUPAC name of 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline (CID 168978326) is 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline.
What is the SMILES notation for 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline?
The canonical SMILES for 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline is C/N=C/c1cc(-c2ccc3c(Cl)c(N4CCNCC4)cnc3n2)cc(F)c1N.CCCCNC1CCN(c2cnc3nc(-c4cc(/C=N/C)c(N)cc4O)cc(Cl)c3c2)C1.[H]/N=C/c1cc(-c2cc(Cl)c3cc(N4CCC(NCCCC)C4)cnc3n2)c(O)cc1N.
What is the InChIKey of 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline?
The InChIKey is POJYZWLBRPWNAX-YVYCGLJRSA-N. The full InChI is InChI=1S/C24H29ClN6O.C23H27ClN6O.C20H20ClFN6/c1-3-4-6-28-16-5-7-31(14-16)17-9-18-20(25)10-22(30-24(18)29-13-17)19-8-15(12-27-2)21(26)11-23(19)32;1-2-3-5-27-15-4-6-30(13-15)16-8-17-19(24)9-21(29-23(17)28-12-16)18-7-14(11-25)20(26)10-22(18)31;1-24-10-13-8-12(9-15(22)19(13)23)16-3-2-14-18(21)17(11-26-20(14)27-16)28-6-4-25-5-7-28/h8-13,16,28,32H,3-7,14,26H2,1-2H3;7-12,15,25,27,31H,2-6,13,26H2,1H3;2-3,8-11,25H,4-7,23H2,1H3/b27-12+;25-11+;24-10+.
What are the key properties of 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline?
5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline has a molecular weight of 1290.83 g/mol, XLogP of 11.59, 17 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-methanimidoylphenol;5-amino-2-[6-[3-(butylamino)pyrrolidin-1-yl]-4-chloro-1,8-naphthyridin-2-yl]-4-(methyliminomethyl)phenol;4-(5-chloro-6-piperazin-1-yl-1,8-naphthyridin-2-yl)-2-fluoro-6-(methyliminomethyl)aniline is sourced from PubChem (CID 168978326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).