8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine

C46H50N10O4S2 — CID 162140973

IUPAC8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine
SMILESCCC(Cn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21)c1ccccc1.[H]/N=c1\ncn(CC(CC)c2ccccc2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C23H25N5O2S/c1-4-15(16-8-6-5-7-9-16)13-28-14-25-21(24)20-22(28)27-23(26-20)31-19-12-17(29-2)10-11-18(19)30-3;1-4-15(16-8-6-5-7-9-16)13-28-22-20(21(24)25-14-26-22)27-23(28)31-19-12-17(29-2)10-11-18(19)30-3/h5-12,14-15,24H,4,13H2,1-3H3,(H,26,27);5-12,14-15H,4,13H2,1-3H3,(H2,24,25,26)/b24-21-;
InChIKeyNKYWKTFHOWICJW-KKPJOBIBSA-N
MW871.11 g/mol
LogP9.37
Rot. Bonds16

About 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine

8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine (PubChem CID 162140973) has the molecular formula C46H50N10O4S2 and a molecular weight of 871.11 g/mol. Its IUPAC name is 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine.

Molecular Properties

Compound Name8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine
PubChem CID162140973
Molecular FormulaC46H50N10O4S2
Molecular Weight871.11 g/mol
Exact Mass870.35
IUPAC Name8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine
SMILESCCC(Cn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21)c1ccccc1.[H]/N=c1\ncn(CC(CC)c2ccccc2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C23H25N5O2S/c1-4-15(16-8-6-5-7-9-16)13-28-14-25-21(24)20-22(28)27-23(26-20)31-19-12-17(29-2)10-11-18(19)30-3;1-4-15(16-8-6-5-7-9-16)13-28-22-20(21(24)25-14-26-22)27-23(28)31-19-12-17(29-2)10-11-18(19)30-3/h5-12,14-15,24H,4,13H2,1-3H3,(H,26,27);5-12,14-15H,4,13H2,1-3H3,(H2,24,25,26)/b24-21-;
InChIKeyNKYWKTFHOWICJW-KKPJOBIBSA-N
XLogP9.37
TPSA176.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.11
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-iodophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3-iodophenyl)ethyl]-7H-purin-6-imine
CID 159287463
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3,5-dimethylphenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3,5-dimethylphenyl)ethyl]-7H-purin-6-imine
CID 159280060
4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol
CID 158617147
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-imine
CID 160611627
9-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 161386728
9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
CID 161425676
9-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 159406452
8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-pyrrol-1-ylethyl)-7H-purin-6-imine
CID 135906955
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine
CID 162164284
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
CID 68521023
(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 157353670

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine?
The IUPAC name of 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine (CID 162140973) is 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine.
What is the SMILES notation for 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine?
The canonical SMILES for 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine is CCC(Cn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21)c1ccccc1.[H]/N=c1\ncn(CC(CC)c2ccccc2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12.
What is the InChIKey of 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine?
The InChIKey is NKYWKTFHOWICJW-KKPJOBIBSA-N. The full InChI is InChI=1S/2C23H25N5O2S/c1-4-15(16-8-6-5-7-9-16)13-28-14-25-21(24)20-22(28)27-23(26-20)31-19-12-17(29-2)10-11-18(19)30-3;1-4-15(16-8-6-5-7-9-16)13-28-22-20(21(24)25-14-26-22)27-23(28)31-19-12-17(29-2)10-11-18(19)30-3/h5-12,14-15,24H,4,13H2,1-3H3,(H,26,27);5-12,14-15H,4,13H2,1-3H3,(H2,24,25,26)/b24-21-;.
What are the key properties of 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine?
8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine has a molecular weight of 871.11 g/mol, XLogP of 9.37, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine is sourced from PubChem (CID 162140973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).