[2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium

C17H19ClIN8O+ — CID 163486817

IUPAC[2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium
SMILESNc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CC4)c3n2)c([IH+])n1
InChIInChI=1S/C17H19ClIN8O/c18-16-22-11-14(26-3-5-28-6-4-26)24-13(10-7-21-17(20)23-12(10)19)25-15(11)27(16)8-9-1-2-9/h7,9,19H,1-6,8H2,(H2,20,21,23)/q+1
InChIKeyCJFWJCXRXNXJPY-UHFFFAOYSA-N
MW513.75 g/mol
LogP-1.78
Rot. Bonds4

About [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium

[2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium (PubChem CID 163486817) has the molecular formula C17H19ClIN8O+ and a molecular weight of 513.75 g/mol. Its IUPAC name is [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium.

Molecular Properties

Compound Name[2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium
PubChem CID163486817
Molecular FormulaC17H19ClIN8O+
Molecular Weight513.75 g/mol
Exact Mass513.04
IUPAC Name[2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium
SMILESNc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CC4)c3n2)c([IH+])n1
InChIInChI=1S/C17H19ClIN8O/c18-16-22-11-14(26-3-5-28-6-4-26)24-13(10-7-21-17(20)23-12(10)19)25-15(11)27(16)8-9-1-2-9/h7,9,19H,1-6,8H2,(H2,20,21,23)/q+1
InChIKeyCJFWJCXRXNXJPY-UHFFFAOYSA-N
XLogP-1.78
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.75
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[8-chloro-9-(cyclopropylmethyl)-2-(4-methylpyrimidin-5-yl)purin-6-yl]morpholine
CID 141266183
5-[9-(cyclopropylmethyl)-8-(3,5-dimethylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 66658511
1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone
CID 160986899
5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 158139585
5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
CID 59333573
5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 59333522
carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 89145543
N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 87096885
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
CID 89145542
5-(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341
tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59333503
5-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)-4-methylpyrimidin-2-amine
CID 57384862

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium?
The IUPAC name of [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium (CID 163486817) is [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium.
What is the SMILES notation for [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium?
The canonical SMILES for [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium is Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CC4)c3n2)c([IH+])n1.
What is the InChIKey of [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium?
The InChIKey is CJFWJCXRXNXJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClIN8O/c18-16-22-11-14(26-3-5-28-6-4-26)24-13(10-7-21-17(20)23-12(10)19)25-15(11)27(16)8-9-1-2-9/h7,9,19H,1-6,8H2,(H2,20,21,23)/q+1.
What are the key properties of [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium?
[2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium has a molecular weight of 513.75 g/mol, XLogP of -1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium is sourced from PubChem (CID 163486817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).