Mdl-106327DA

C23H30IN7 — CID 9958681

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(3-iodophenyl)methyl]purine-2,6-diamine
SMILESC1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CC(=CC=C5)I
InChIInChI=1S/C23H30IN7/c24-16-5-3-4-15(12-16)13-26-21-20-22(31(14-27-20)19-6-1-2-7-19)30-23(29-21)28-18-10-8-17(25)9-11-18/h3-5,12,14,17-19H,1-2,6-11,13,25H2,(H2,26,28,29,30)
InChIKeySCAGLYMBBLMFND-UHFFFAOYSA-N
MW531.40 g/mol
LogP4.40
Rot. Bonds6

About Mdl-106327DA

Mdl-106327DA (PubChem CID 9958681) has the molecular formula C23H30IN7 and a molecular weight of 531.40 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(3-iodophenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound NameMdl-106327DA
PubChem CID9958681
Molecular FormulaC23H30IN7
Molecular Weight531.40 g/mol
Exact Mass531.16
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(3-iodophenyl)methyl]purine-2,6-diamine
SMILESC1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CC(=CC=C5)I
InChIInChI=1S/C23H30IN7/c24-16-5-3-4-15(12-16)13-26-21-20-22(31(14-27-20)19-6-1-2-7-19)30-23(29-21)28-18-10-8-17(25)9-11-18/h3-5,12,14,17-19H,1-2,6-11,13,25H2,(H2,26,28,29,30)
InChIKeySCAGLYMBBLMFND-UHFFFAOYSA-N
XLogP4.40
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity566

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Benzylaminopurine
CID 62389
Roscovitine
CID 160355
Olomoucine
CID 4592
6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
Luf-5962
CID 11617054
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
N-(2-phenylethyl)-9H-purin-6-amine
CID 756669
2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
CID 6610355
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
Flt3-IN-3
CID 133081975
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
CID 3543

Frequently Asked Questions

What is the IUPAC name of Mdl-106327DA?
The IUPAC name of Mdl-106327DA (CID 9958681) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(3-iodophenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for Mdl-106327DA?
The canonical SMILES for Mdl-106327DA is C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CC(=CC=C5)I.
What is the InChIKey of Mdl-106327DA?
The InChIKey is SCAGLYMBBLMFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30IN7/c24-16-5-3-4-15(12-16)13-26-21-20-22(31(14-27-20)19-6-1-2-7-19)30-23(29-21)28-18-10-8-17(25)9-11-18/h3-5,12,14,17-19H,1-2,6-11,13,25H2,(H2,26,28,29,30).
What are the key properties of Mdl-106327DA?
Mdl-106327DA has a molecular weight of 531.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Mdl-106327DA is sourced from PubChem (CID 9958681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).