1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine

C14H18I2N6O — CID 123311479

IUPAC1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine
SMILESCC(I)CI.[C-]#[N+]c1nc(N)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C11H12N6O.C3H6I2/c1-13-11-15-9(12)8-10(16-11)17(6-14-8)7-4-2-3-5-18-7;1-3(5)2-4/h6-7H,2-5H2,(H2,12,15,16);3H,2H2,1H3
InChIKeyKAHNWOMEHQUTFC-UHFFFAOYSA-N
MW540.15 g/mol
LogP3.90
Rot. Bonds2

About 1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine

1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine (PubChem CID 123311479) has the molecular formula C14H18I2N6O and a molecular weight of 540.15 g/mol. Its IUPAC name is 1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound Name1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine
PubChem CID123311479
Molecular FormulaC14H18I2N6O
Molecular Weight540.15 g/mol
Exact Mass539.96
IUPAC Name1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine
SMILESCC(I)CI.[C-]#[N+]c1nc(N)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C11H12N6O.C3H6I2/c1-13-11-15-9(12)8-10(16-11)17(6-14-8)7-4-2-3-5-18-7;1-3(5)2-4/h6-7H,2-5H2,(H2,12,15,16);3H,2H2,1H3
InChIKeyKAHNWOMEHQUTFC-UHFFFAOYSA-N
XLogP3.90
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.15
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-amino-9-(oxolan-2-yl)purin-2-yl]-cyclopropylmethanone
CID 68931563
9-(oxolan-2-yl)-2,6-di(propan-2-yl)purine
CID 176926702
9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 141152403
N-methyl-9-(oxan-2-yl)-2-propan-2-yloxypurin-6-amine
CID 135129621
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol
CID 89287921
2-[(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-(oxan-2-yl)purin-6-amine
CID 140580967
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039

Frequently Asked Questions

What is the IUPAC name of 1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of 1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine (CID 123311479) is 1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for 1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for 1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine is CC(I)CI.[C-]#[N+]c1nc(N)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of 1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine?
The InChIKey is KAHNWOMEHQUTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O.C3H6I2/c1-13-11-15-9(12)8-10(16-11)17(6-14-8)7-4-2-3-5-18-7;1-3(5)2-4/h6-7H,2-5H2,(H2,12,15,16);3H,2H2,1H3.
What are the key properties of 1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine?
1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine has a molecular weight of 540.15 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diiodopropane;2-isocyano-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 123311479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).