9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine

C17H18Cl2N6O — CID 145413202

IUPAC9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
SMILESCC1(Nc2ncc3nc(N)n(-c4cc(Cl)cc(Cl)c4)c3n2)CCOCC1
InChIInChI=1S/C17H18Cl2N6O/c1-17(2-4-26-5-3-17)24-16-21-9-13-14(23-16)25(15(20)22-13)12-7-10(18)6-11(19)8-12/h6-9H,2-5H2,1H3,(H2,20,22)(H,21,23,24)
InChIKeyPVCRALULVFEWJM-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.69
Rot. Bonds3

About 9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine

9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine (PubChem CID 145413202) has the molecular formula C17H18Cl2N6O and a molecular weight of 393.28 g/mol. Its IUPAC name is 9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine.

Molecular Properties

Compound Name9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
PubChem CID145413202
Molecular FormulaC17H18Cl2N6O
Molecular Weight393.28 g/mol
Exact Mass392.09
IUPAC Name9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
SMILESCC1(Nc2ncc3nc(N)n(-c4cc(Cl)cc(Cl)c4)c3n2)CCOCC1
InChIInChI=1S/C17H18Cl2N6O/c1-17(2-4-26-5-3-17)24-16-21-9-13-14(23-16)25(15(20)22-13)12-7-10(18)6-11(19)8-12/h6-9H,2-5H2,1H3,(H2,20,22)(H,21,23,24)
InChIKeyPVCRALULVFEWJM-UHFFFAOYSA-N
XLogP3.69
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine
CID 145413166
8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 139513808
3-(4-chlorophenyl)-6-methylimidazo[4,5-b]pyridin-2-amine
CID 79301249
9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine
CID 175751782
4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide
CID 78044446
8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 145413204
2-N-(3-methyloxolan-3-yl)-1,3,5-triazine-2,4-diamine
CID 130532744
9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 162606831
2-N,9-bis(1-ethylpyrazol-4-yl)purine-2,8-diamine;ethane
CID 144695467
6-N-ethyl-4-N-(4-methyloxan-4-yl)pyrimidine-2,4,6-triamine
CID 113491377
3-(4-iodophenyl)-6-methylimidazo[4,5-b]pyridin-2-amine
CID 79300966
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 135342259

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The IUPAC name of 9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine (CID 145413202) is 9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine.
What is the SMILES notation for 9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The canonical SMILES for 9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine is CC1(Nc2ncc3nc(N)n(-c4cc(Cl)cc(Cl)c4)c3n2)CCOCC1.
What is the InChIKey of 9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The InChIKey is PVCRALULVFEWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O/c1-17(2-4-26-5-3-17)24-16-21-9-13-14(23-16)25(15(20)22-13)12-7-10(18)6-11(19)8-12/h6-9H,2-5H2,1H3,(H2,20,22)(H,21,23,24).
What are the key properties of 9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine has a molecular weight of 393.28 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine is sourced from PubChem (CID 145413202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).