[amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid

C26H38F2N8O3 — CID 123787938

IUPAC[amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid
SMILESCC(Nc1nc(C(N)=NC(=O)O)nc2nc(N3CCOCC3C)n(CC3CCC(C)C(F)(F)C3)c12)C1CCC1
InChIInChI=1S/C26H38F2N8O3/c1-14-7-8-17(11-26(14,27)28)12-36-19-21(30-16(3)18-5-4-6-18)32-23(20(29)31-25(37)38)33-22(19)34-24(36)35-9-10-39-13-15(35)2/h14-18H,4-13H2,1-3H3,(H2,29,31)(H,37,38)(H,30,32,33)
InChIKeyVFDJJYVEEYEQGF-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.11
Rot. Bonds7

About [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid

[amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123787938) has the molecular formula C26H38F2N8O3 and a molecular weight of 548.64 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid
PubChem CID123787938
Molecular FormulaC26H38F2N8O3
Molecular Weight548.64 g/mol
Exact Mass548.30
IUPAC Name[amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid
SMILESCC(Nc1nc(C(N)=NC(=O)O)nc2nc(N3CCOCC3C)n(CC3CCC(C)C(F)(F)C3)c12)C1CCC1
InChIInChI=1S/C26H38F2N8O3/c1-14-7-8-17(11-26(14,27)28)12-36-19-21(30-16(3)18-5-4-6-18)32-23(20(29)31-25(37)38)33-22(19)34-24(36)35-9-10-39-13-15(35)2/h14-18H,4-13H2,1-3H3,(H2,29,31)(H,37,38)(H,30,32,33)
InChIKeyVFDJJYVEEYEQGF-UHFFFAOYSA-N
XLogP4.11
TPSA143.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid (CID 123787938) is [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid is CC(Nc1nc(C(N)=NC(=O)O)nc2nc(N3CCOCC3C)n(CC3CCC(C)C(F)(F)C3)c12)C1CCC1.
What is the InChIKey of [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
The InChIKey is VFDJJYVEEYEQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N8O3/c1-14-7-8-17(11-26(14,27)28)12-36-19-21(30-16(3)18-5-4-6-18)32-23(20(29)31-25(37)38)33-22(19)34-24(36)35-9-10-39-13-15(35)2/h14-18H,4-13H2,1-3H3,(H2,29,31)(H,37,38)(H,30,32,33).
What are the key properties of [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
[amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 548.64 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(1-cyclobutylethylamino)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123787938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).