6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid

C25H38N6O3 — CID 90325272

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid
SMILESCCC1CCC(Cn2c(N3CCOCC3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C25H38N6O3/c1-3-17-7-9-18(10-8-17)15-31-20-21(26-16(2)19-5-4-6-19)27-23(24(32)33)28-22(20)29-25(31)30-11-13-34-14-12-30/h16-19H,3-15H2,1-2H3,(H,32,33)(H,26,27,28)/t16-,17?,18?/m1/s1
InChIKeyAXDDFMFJTDEPNX-WWDZGPRUSA-N
MW470.62 g/mol
LogP4.18
Rot. Bonds8

About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid (PubChem CID 90325272) has the molecular formula C25H38N6O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid
PubChem CID90325272
Molecular FormulaC25H38N6O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid
SMILESCCC1CCC(Cn2c(N3CCOCC3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C25H38N6O3/c1-3-17-7-9-18(10-8-17)15-31-20-21(26-16(2)19-5-4-6-19)27-23(24(32)33)28-22(20)29-25(31)30-11-13-34-14-12-30/h16-19H,3-15H2,1-2H3,(H,32,33)(H,26,27,28)/t16-,17?,18?/m1/s1
InChIKeyAXDDFMFJTDEPNX-WWDZGPRUSA-N
XLogP4.18
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid (CID 90325272) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid is CCC1CCC(Cn2c(N3CCOCC3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid?
The InChIKey is AXDDFMFJTDEPNX-WWDZGPRUSA-N. The full InChI is InChI=1S/C25H38N6O3/c1-3-17-7-9-18(10-8-17)15-31-20-21(26-16(2)19-5-4-6-19)27-23(24(32)33)28-22(20)29-25(31)30-11-13-34-14-12-30/h16-19H,3-15H2,1-2H3,(H,32,33)(H,26,27,28)/t16-,17?,18?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid has a molecular weight of 470.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboxylic acid is sourced from PubChem (CID 90325272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).