8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C44H49Cl3N12O6 — CID 161012494

IUPAC8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1[nH]c3cccc(Cl)c3c1Cl)c(=O)n2C.Cn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C22H24Cl2N6O3.C22H25ClN6O3/c1-28-18-20(27-19(28)17(25)11-6-8-33-9-7-11)29(2)22(32)30(21(18)31)10-14-16(24)15-12(23)4-3-5-13(15)26-14;1-27-18-20(26-19(27)17(24)12-6-8-32-9-7-12)28(2)22(31)29(21(18)30)11-13-10-14-15(23)4-3-5-16(14)25-13/h3-5,11,17,26H,6-10,25H2,1-2H3;3-5,10,12,17,25H,6-9,11,24H2,1-2H3
InChIKeyTXHSFJUUBYPWHK-UHFFFAOYSA-N
MW948.31 g/mol
LogP4.74
Rot. Bonds8

About 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 161012494) has the molecular formula C44H49Cl3N12O6 and a molecular weight of 948.31 g/mol. Its IUPAC name is 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID161012494
Molecular FormulaC44H49Cl3N12O6
Molecular Weight948.31 g/mol
Exact Mass946.30
IUPAC Name8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1[nH]c3cccc(Cl)c3c1Cl)c(=O)n2C.Cn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C22H24Cl2N6O3.C22H25ClN6O3/c1-28-18-20(27-19(28)17(25)11-6-8-33-9-7-11)29(2)22(32)30(21(18)31)10-14-16(24)15-12(23)4-3-5-13(15)26-14;1-27-18-20(26-19(27)17(24)12-6-8-32-9-7-12)28(2)22(31)29(21(18)30)11-13-10-14-15(23)4-3-5-16(14)25-13/h3-5,11,17,26H,6-10,25H2,1-2H3;3-5,10,12,17,25H,6-9,11,24H2,1-2H3
InChIKeyTXHSFJUUBYPWHK-UHFFFAOYSA-N
XLogP4.74
TPSA225.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.31
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid
CID 156026016
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione
CID 129249142
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione
CID 129249157
8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione
CID 129249164
3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide
CID 129249167
8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249224
8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249225
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
CID 129249229
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione
CID 129249235
8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249236
8-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249242
8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249279

Frequently Asked Questions

What is the IUPAC name of 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 161012494) is 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1[nH]c3cccc(Cl)c3c1Cl)c(=O)n2C.Cn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is TXHSFJUUBYPWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O3.C22H25ClN6O3/c1-28-18-20(27-19(28)17(25)11-6-8-33-9-7-11)29(2)22(32)30(21(18)31)10-14-16(24)15-12(23)4-3-5-13(15)26-14;1-27-18-20(26-19(27)17(24)12-6-8-32-9-7-12)28(2)22(31)29(21(18)30)11-13-10-14-15(23)4-3-5-16(14)25-13/h3-5,11,17,26H,6-10,25H2,1-2H3;3-5,10,12,17,25H,6-9,11,24H2,1-2H3.
What are the key properties of 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 948.31 g/mol, XLogP of 4.74, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 161012494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).