N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine

C13H16IN5O — CID 141152403

IUPACN-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
SMILESIc1nc(NC2CC2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C13H16IN5O/c14-13-17-11(16-8-4-5-8)10-12(18-13)19(7-15-10)9-3-1-2-6-20-9/h7-9H,1-6H2,(H,16,17,18)
InChIKeyXGBVGEBROJGIQE-UHFFFAOYSA-N
MW385.21 g/mol
LogP2.70
Rot. Bonds3

About N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine

N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine (PubChem CID 141152403) has the molecular formula C13H16IN5O and a molecular weight of 385.21 g/mol. Its IUPAC name is N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
PubChem CID141152403
Molecular FormulaC13H16IN5O
Molecular Weight385.21 g/mol
Exact Mass385.04
IUPAC NameN-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
SMILESIc1nc(NC2CC2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C13H16IN5O/c14-13-17-11(16-8-4-5-8)10-12(18-13)19(7-15-10)9-3-1-2-6-20-9/h7-9H,1-6H2,(H,16,17,18)
InChIKeyXGBVGEBROJGIQE-UHFFFAOYSA-N
XLogP2.70
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
N-(2-ethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575249
N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575136
3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574778
N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575045
N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine
CID 146574757
5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574566
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
N-methyl-9-(oxan-2-yl)-2-propan-2-yloxypurin-6-amine
CID 135129621
(1R,2S,4R,5S)-4-[6-(cyclopentylamino)-2-iodopurin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carbonitrile
CID 172676966
2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine
CID 175035843
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine (CID 141152403) is N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine is Ic1nc(NC2CC2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine?
The InChIKey is XGBVGEBROJGIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN5O/c14-13-17-11(16-8-4-5-8)10-12(18-13)19(7-15-10)9-3-1-2-6-20-9/h7-9H,1-6H2,(H,16,17,18).
What are the key properties of N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine?
N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine has a molecular weight of 385.21 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 141152403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).