N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine

C26H31Cl3N4S — CID 142231062

IUPACN,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine
SMILESCN(C)c1nc(CC[C@H]2CC23CCC(CNCc2sc(Cl)c(Cl)c2Cl)CC3)nc2ccccc12
InChIInChI=1S/C26H31Cl3N4S/c1-33(2)25-18-5-3-4-6-19(18)31-21(32-25)8-7-17-13-26(17)11-9-16(10-12-26)14-30-15-20-22(27)23(28)24(29)34-20/h3-6,16-17,30H,7-15H2,1-2H3/t16?,17-,26?/m0/s1
InChIKeyPKIZAUXVZZFSBE-LQQBJBERSA-N
MW537.99 g/mol
LogP7.64
Rot. Bonds8

About N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine

N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine (PubChem CID 142231062) has the molecular formula C26H31Cl3N4S and a molecular weight of 537.99 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine
PubChem CID142231062
Molecular FormulaC26H31Cl3N4S
Molecular Weight537.99 g/mol
Exact Mass536.13
IUPAC NameN,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine
SMILESCN(C)c1nc(CC[C@H]2CC23CCC(CNCc2sc(Cl)c(Cl)c2Cl)CC3)nc2ccccc12
InChIInChI=1S/C26H31Cl3N4S/c1-33(2)25-18-5-3-4-6-19(18)31-21(32-25)8-7-17-13-26(17)11-9-16(10-12-26)14-30-15-20-22(27)23(28)24(29)34-20/h3-6,16-17,30H,7-15H2,1-2H3/t16?,17-,26?/m0/s1
InChIKeyPKIZAUXVZZFSBE-LQQBJBERSA-N
XLogP7.64
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.99
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine with MolForge

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Related Compounds

N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide
CID 142228420
N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]-5-thiophen-2-ylpentanamide
CID 142229217
2-ethyl-N,N-dimethylquinazolin-4-amine;N-[(5-ethylthiophen-2-yl)methyl]-1-(4-propylcyclohexyl)methanamine
CID 142229693
2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine
CID 142231356
N,N-dimethyl-2-[3-[4-[(quinolin-8-ylmethylamino)methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 142228277
N,N-dimethyl-2-[3-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 162599108
N,N-dimethyl-2-[3-[2-(pyridin-2-ylmethylamino)spiro[2.5]octan-6-yl]propyl]quinazolin-4-amine
CID 142229280
N,N-dimethyl-2-[4-[4-[(5-phenylpentylamino)methyl]cyclohexyl]butyl]quinazolin-4-amine
CID 142229578
N,N-dimethyl-2-[3-[4-[[(2-methyl-5-phenylfuran-3-yl)methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 142231140
ethane;2-[4-(4-ethylcyclohexyl)butyl]-N,N-dimethylquinazolin-4-amine
CID 142229131
N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine
CID 142228957
4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane
CID 157442287

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine (CID 142231062) is N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine is CN(C)c1nc(CC[C@H]2CC23CCC(CNCc2sc(Cl)c(Cl)c2Cl)CC3)nc2ccccc12.
What is the InChIKey of N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is PKIZAUXVZZFSBE-LQQBJBERSA-N. The full InChI is InChI=1S/C26H31Cl3N4S/c1-33(2)25-18-5-3-4-6-19(18)31-21(32-25)8-7-17-13-26(17)11-9-16(10-12-26)14-30-15-20-22(27)23(28)24(29)34-20/h3-6,16-17,30H,7-15H2,1-2H3/t16?,17-,26?/m0/s1.
What are the key properties of N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine?
N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 537.99 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-[(2S)-6-[[(3,4,5-trichlorothiophen-2-yl)methylamino]methyl]spiro[2.5]octan-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 142231062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).