CAS 380221-63-6|6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide|6-[(2...

General Information

Structure

Molecular Formula

C₄₀H₄₇N₁₁O₆

Molecular Mass

777.87128

Exact Mass

777.37107828

Charge

InChI

InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1

InChIKey

ZOTHAEBAWXWVID-HXEFRTELSA-N

Canonic Smiles

CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2NCC(c1ccccc1)c1ccccc1)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1

Isomeric Smiles

O=C(NC1CCN(c2ncccc2)CC1)NCCNC(=O)c1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c(n1)NCC(c1ccccc1)c1ccccc1

Calculated Properties

JChem

Acid pKa

12.329009

H Acceptors

H Donor

LogD (pH = 5.5)

1.1467061

LogD (pH = 7.4)

2.0192332

Log P

2.0640757

Molar Refractivity

212.6673

Polarizability

80.52949

Polar Surface Area

220.78

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide

IUPAC Traditional name

6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]purine-2-carboxamide

Synonyms

UK-432,097

Names and Identifiers

Registration numbers

Wikipedia Title

CAS Number

PubChem CID

Chemspider ID