2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one

C23H32BrClN6O4 — CID 87864483

IUPAC2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one
SMILESCOc1cc(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C23H32BrClN6O4/c1-12(2)29(13(3)4)8-9-30-17-20(25)27-22(26)28-21(17)31(23(30)32)11-14-10-15(33-5)18(34-6)19(35-7)16(14)24/h10,12-13H,8-9,11H2,1-7H3,(H2,26,27,28)
InChIKeyVZEXXBFCLZLRBA-UHFFFAOYSA-N
MW571.90 g/mol
LogP3.78
Rot. Bonds10

About 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one

2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one (PubChem CID 87864483) has the molecular formula C23H32BrClN6O4 and a molecular weight of 571.90 g/mol. Its IUPAC name is 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one.

Molecular Properties

Compound Name2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one
PubChem CID87864483
Molecular FormulaC23H32BrClN6O4
Molecular Weight571.90 g/mol
Exact Mass570.14
IUPAC Name2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one
SMILESCOc1cc(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C23H32BrClN6O4/c1-12(2)29(13(3)4)8-9-30-17-20(25)27-22(26)28-21(17)31(23(30)32)11-14-10-15(33-5)18(34-6)19(35-7)16(14)24/h10,12-13H,8-9,11H2,1-7H3,(H2,26,27,28)
InChIKeyVZEXXBFCLZLRBA-UHFFFAOYSA-N
XLogP3.78
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.90
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

6-bromo-9-(2-bromo-3,4,5-trimethoxy-benzyl)-9H-purin-2-ylamine
CID 11294416
9-(2-bromo-3,4,5-trimethoxy-benzyl)-6-chloro-9H-purin-2-ylamine
CID 11396254
2-Azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol
CID 155920143
2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione
CID 162767133
9-(2-bromo-3,4,5-trimethoxy-benzyl)-9H-purine-2,6-diamine
CID 16735064
8-[(2-Bromo-3,4,5-trimethoxyphenyl)methyl]-9-butylpurin-6-amine
CID 44376605
9-[[2-Bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine
CID 141225947
9-[(2-Bromo-4-butoxy-3,5-dimethoxyphenyl)methyl]-6-chloropurin-2-amine
CID 21882872
9-[(2-Bromo-4-ethoxy-3,5-dimethoxyphenyl)methyl]-6-chloropurin-2-amine
CID 21882878
N-[9-(2-Bromo-3,4,5-trimethoxy-benzyl)-6-chloro-9H-purin-2-yl]-acetamide
CID 21882936
9-[[2-Bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-chloropurin-2-amine
CID 21882972
9-[[2-Bromo-3,5-dimethoxy-4-(methoxymethoxy)phenyl]methyl]-6-chloropurin-2-amine
CID 21882979

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one?
The IUPAC name of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one (CID 87864483) is 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one.
What is the SMILES notation for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one?
The canonical SMILES for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one is COc1cc(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC.
What is the InChIKey of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one?
The InChIKey is VZEXXBFCLZLRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrClN6O4/c1-12(2)29(13(3)4)8-9-30-17-20(25)27-22(26)28-21(17)31(23(30)32)11-14-10-15(33-5)18(34-6)19(35-7)16(14)24/h10,12-13H,8-9,11H2,1-7H3,(H2,26,27,28).
What are the key properties of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one?
2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one has a molecular weight of 571.90 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one is sourced from PubChem (CID 87864483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).