N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide

C28H27N7O2S — CID 157044194

IUPACN-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide
SMILESCS(N)(=O)=NC1CC(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(C#N)cc45)cc3)cc2)C1
InChIInChI=1S/C28H27N7O2S/c1-38(30,37)35-24-15-23(16-24)32-20-7-9-22(10-8-20)34-28(36)19-3-5-21(6-4-19)33-27-12-13-31-26-11-2-18(17-29)14-25(26)27/h2-14,23-24,32H,15-16H2,1H3,(H,31,33)(H,34,36)(H2,30,35,37)
InChIKeyVNTVERBHJNGAFA-UHFFFAOYSA-N
MW525.64 g/mol
LogP5.02
Rot. Bonds7

About N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide

N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide (PubChem CID 157044194) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide
PubChem CID157044194
Molecular FormulaC28H27N7O2S
Molecular Weight525.64 g/mol
Exact Mass525.19
IUPAC NameN-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide
SMILESCS(N)(=O)=NC1CC(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(C#N)cc45)cc3)cc2)C1
InChIInChI=1S/C28H27N7O2S/c1-38(30,37)35-24-15-23(16-24)32-20-7-9-22(10-8-20)34-28(36)19-3-5-21(6-4-19)33-27-12-13-31-26-11-2-18(17-29)14-25(26)27/h2-14,23-24,32H,15-16H2,1H3,(H,31,33)(H,34,36)(H2,30,35,37)
InChIKeyVNTVERBHJNGAFA-UHFFFAOYSA-N
XLogP5.02
TPSA145.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide with MolForge

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Related Compounds

N-[4-[(6-cyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157044000
N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide
CID 170018733
4-[(6-cyanoquinolin-4-yl)amino]-N-[4-(pyridin-2-ylamino)phenyl]benzamide
CID 170005617
4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide
CID 170232036
N-(4-anilinophenyl)-4-[(6-ethynylquinolin-4-yl)amino]benzamide
CID 170005207
ethane;N-[4-(pyridin-4-ylamino)phenyl]-4-[(6-sulfamoylquinolin-4-yl)amino]benzamide
CID 157043861
4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide
CID 157044103
N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide
CID 170001829
4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157043367
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
3-[(6-cyanoquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]benzamide
CID 157042727
3-[(6-cyanoquinolin-4-yl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157043187

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide (CID 157044194) is N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide is CS(N)(=O)=NC1CC(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(C#N)cc45)cc3)cc2)C1.
What is the InChIKey of N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide?
The InChIKey is VNTVERBHJNGAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-38(30,37)35-24-15-23(16-24)32-20-7-9-22(10-8-20)34-28(36)19-3-5-21(6-4-19)33-27-12-13-31-26-11-2-18(17-29)14-25(26)27/h2-14,23-24,32H,15-16H2,1H3,(H,31,33)(H,34,36)(H2,30,35,37).
What are the key properties of N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide?
N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide has a molecular weight of 525.64 g/mol, XLogP of 5.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]cyclobutyl]amino]phenyl]-4-[(6-cyanoquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 157044194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).