8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C22H28Cl2N6O2 — CID 3792760

IUPAC8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC3CCCC(CN)C3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C22H28Cl2N6O2/c1-28-19-18(20(31)29(2)22(28)32)30(12-15-6-7-16(23)9-17(15)24)21(27-19)26-11-14-5-3-4-13(8-14)10-25/h6-7,9,13-14H,3-5,8,10-12,25H2,1-2H3,(H,26,27)
InChIKeyXPTRYQLYDHVHAQ-UHFFFAOYSA-N
MW479.41 g/mol
LogP2.97
Rot. Bonds6

About 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3792760) has the molecular formula C22H28Cl2N6O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3792760
Molecular FormulaC22H28Cl2N6O2
Molecular Weight479.41 g/mol
Exact Mass478.17
IUPAC Name8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC3CCCC(CN)C3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C22H28Cl2N6O2/c1-28-19-18(20(31)29(2)22(28)32)30(12-15-6-7-16(23)9-17(15)24)21(27-19)26-11-14-5-3-4-13(8-14)10-25/h6-7,9,13-14H,3-5,8,10-12,25H2,1-2H3,(H,26,27)
InChIKeyXPTRYQLYDHVHAQ-UHFFFAOYSA-N
XLogP2.97
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 3792760) is 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCC3CCCC(CN)C3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is XPTRYQLYDHVHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N6O2/c1-28-19-18(20(31)29(2)22(28)32)30(12-15-6-7-16(23)9-17(15)24)21(27-19)26-11-14-5-3-4-13(8-14)10-25/h6-7,9,13-14H,3-5,8,10-12,25H2,1-2H3,(H,26,27).
What are the key properties of 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 479.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-(aminomethyl)cyclohexyl]methylamino]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3792760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).