6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

C28H44N6O2 — CID 90320217

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCCN1CCC(C)CC1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C28H44N6O2/c1-5-33-14-13-18(3)15-22(33)27-32-25-23(34(27)16-20-11-9-17(2)10-12-20)24(30-26(31-25)28(35)36)29-19(4)21-7-6-8-21/h17-22H,5-16H2,1-4H3,(H,35,36)(H,29,30,31)/t17?,18?,19-,20?,22?/m1/s1
InChIKeyBADDXNWQCSGWPA-FHDJABQGSA-N
MW496.70 g/mol
LogP5.74
Rot. Bonds8

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 90320217) has the molecular formula C28H44N6O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID90320217
Molecular FormulaC28H44N6O2
Molecular Weight496.70 g/mol
Exact Mass496.35
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCCN1CCC(C)CC1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C28H44N6O2/c1-5-33-14-13-18(3)15-22(33)27-32-25-23(34(27)16-20-11-9-17(2)10-12-20)24(30-26(31-25)28(35)36)29-19(4)21-7-6-8-21/h17-22H,5-16H2,1-4H3,(H,35,36)(H,29,30,31)/t17?,18?,19-,20?,22?/m1/s1
InChIKeyBADDXNWQCSGWPA-FHDJABQGSA-N
XLogP5.74
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 90320217) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CCN1CCC(C)CC1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is BADDXNWQCSGWPA-FHDJABQGSA-N. The full InChI is InChI=1S/C28H44N6O2/c1-5-33-14-13-18(3)15-22(33)27-32-25-23(34(27)16-20-11-9-17(2)10-12-20)24(30-26(31-25)28(35)36)29-19(4)21-7-6-8-21/h17-22H,5-16H2,1-4H3,(H,35,36)(H,29,30,31)/t17?,18?,19-,20?,22?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 496.70 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90320217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).