tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate

C32H34FN7O4 — CID 118537421

IUPACtert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)c(F)c5)[nH]c34)cc2C#N)CC1
InChIInChI=1S/C32H34FN7O4/c1-32(2,3)44-31(41)40-10-8-23(9-11-40)43-26-7-5-20(16-22(26)18-34)27-28-30(36-19-35-27)38-29(37-28)21-4-6-25(24(33)17-21)39-12-14-42-15-13-39/h4-7,16-17,19,23H,8-15H2,1-3H3,(H,35,36,37,38)
InChIKeyKUMKJWMPOOYVGT-UHFFFAOYSA-N
MW599.67 g/mol
LogP5.31
Rot. Bonds5

About tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 118537421) has the molecular formula C32H34FN7O4 and a molecular weight of 599.67 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate
PubChem CID118537421
Molecular FormulaC32H34FN7O4
Molecular Weight599.67 g/mol
Exact Mass599.27
IUPAC Nametert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)c(F)c5)[nH]c34)cc2C#N)CC1
InChIInChI=1S/C32H34FN7O4/c1-32(2,3)44-31(41)40-10-8-23(9-11-40)43-26-7-5-20(16-22(26)18-34)27-28-30(36-19-35-27)38-29(37-28)21-4-6-25(24(33)17-21)39-12-14-42-15-13-39/h4-7,16-17,19,23H,8-15H2,1-3H3,(H,35,36,37,38)
InChIKeyKUMKJWMPOOYVGT-UHFFFAOYSA-N
XLogP5.31
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate (CID 118537421) is tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)c(F)c5)[nH]c34)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate?
The InChIKey is KUMKJWMPOOYVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O4/c1-32(2,3)44-31(41)40-10-8-23(9-11-40)43-26-7-5-20(16-22(26)18-34)27-28-30(36-19-35-27)38-29(37-28)21-4-6-25(24(33)17-21)39-12-14-42-15-13-39/h4-7,16-17,19,23H,8-15H2,1-3H3,(H,35,36,37,38).
What are the key properties of tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 599.67 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118537421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).