4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid

C15H17ClN6O3 — CID 174232225

IUPAC4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid
SMILESCn1c(C2=CN(C(=O)O)CC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C15H17ClN6O3/c1-20-11(9-2-3-22(8-9)15(23)24)17-10-12(20)18-14(16)19-13(10)21-4-6-25-7-5-21/h8H,2-7H2,1H3,(H,23,24)
InChIKeyUXEOWMULLMCJBE-UHFFFAOYSA-N
MW364.79 g/mol
LogP1.58
Rot. Bonds2

About 4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid

4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid (PubChem CID 174232225) has the molecular formula C15H17ClN6O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is 4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid
PubChem CID174232225
Molecular FormulaC15H17ClN6O3
Molecular Weight364.79 g/mol
Exact Mass364.11
IUPAC Name4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid
SMILESCn1c(C2=CN(C(=O)O)CC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C15H17ClN6O3/c1-20-11(9-2-3-22(8-9)15(23)24)17-10-12(20)18-14(16)19-13(10)21-4-6-25-7-5-21/h8H,2-7H2,1H3,(H,23,24)
InChIKeyUXEOWMULLMCJBE-UHFFFAOYSA-N
XLogP1.58
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid (CID 174232225) is 4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid is Cn1c(C2=CN(C(=O)O)CC2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid?
The InChIKey is UXEOWMULLMCJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O3/c1-20-11(9-2-3-22(8-9)15(23)24)17-10-12(20)18-14(16)19-13(10)21-4-6-25-7-5-21/h8H,2-7H2,1H3,(H,23,24).
What are the key properties of 4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid?
4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid has a molecular weight of 364.79 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 174232225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).