(2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine

C19H22Cl2N8OS — CID 175291380

IUPAC(2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine
SMILESC[C@H]1SC(CCCCOc2ccc(Cl)c(Cl)c2Cn2cnc3c(N)ncnc32)=NN1N
InChIInChI=1S/C19H22Cl2N8OS/c1-11-29(23)27-15(31-11)4-2-3-7-30-14-6-5-13(20)16(21)12(14)8-28-10-26-17-18(22)24-9-25-19(17)28/h5-6,9-11H,2-4,7-8,23H2,1H3,(H2,22,24,25)/t11-/m1/s1
InChIKeyFPCMUWZUGTVUTI-LLVKDONJSA-N
MW481.41 g/mol
LogP3.89
Rot. Bonds8

About (2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine

(2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine (PubChem CID 175291380) has the molecular formula C19H22Cl2N8OS and a molecular weight of 481.41 g/mol. Its IUPAC name is (2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine.

Molecular Properties

Compound Name(2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine
PubChem CID175291380
Molecular FormulaC19H22Cl2N8OS
Molecular Weight481.41 g/mol
Exact Mass480.10
IUPAC Name(2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine
SMILESC[C@H]1SC(CCCCOc2ccc(Cl)c(Cl)c2Cn2cnc3c(N)ncnc32)=NN1N
InChIInChI=1S/C19H22Cl2N8OS/c1-11-29(23)27-15(31-11)4-2-3-7-30-14-6-5-13(20)16(21)12(14)8-28-10-26-17-18(22)24-9-25-19(17)28/h5-6,9-11H,2-4,7-8,23H2,1H3,(H2,22,24,25)/t11-/m1/s1
InChIKeyFPCMUWZUGTVUTI-LLVKDONJSA-N
XLogP3.89
TPSA120.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid
CID 164575180
tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate
CID 166874038
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166874037
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,5-dichlorophenoxy]pentanoic acid
CID 175291408
9-[(6-chloro-2-pyridinyl)methyl]purin-6-amine
CID 79241002
9-[(6-chloropyridazin-3-yl)methyl]purin-6-amine
CID 104513941
tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate
CID 175291439
9-[(2-chloro-4-pyridinyl)methyl]purin-6-amine
CID 62469538
9-[2-(2-chlorophenyl)ethyl]purin-6-amine
CID 46188689
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine?
The IUPAC name of (2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine (CID 175291380) is (2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine.
What is the SMILES notation for (2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine?
The canonical SMILES for (2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine is C[C@H]1SC(CCCCOc2ccc(Cl)c(Cl)c2Cn2cnc3c(N)ncnc32)=NN1N.
What is the InChIKey of (2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine?
The InChIKey is FPCMUWZUGTVUTI-LLVKDONJSA-N. The full InChI is InChI=1S/C19H22Cl2N8OS/c1-11-29(23)27-15(31-11)4-2-3-7-30-14-6-5-13(20)16(21)12(14)8-28-10-26-17-18(22)24-9-25-19(17)28/h5-6,9-11H,2-4,7-8,23H2,1H3,(H2,22,24,25)/t11-/m1/s1.
What are the key properties of (2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine?
(2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine has a molecular weight of 481.41 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine is sourced from PubChem (CID 175291380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).