5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide

C41H43F2N11O5 — CID 175992082

IUPAC5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
SMILESNc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(C2CCN(C3CN(c4ccc(C(=O)N[C@@H]5CCC(=O)NC5=O)nc4)C3)CC2)CC1(F)F
InChIInChI=1S/C41H43F2N11O5/c42-41(43)23-51(25-14-17-50(18-15-25)28-21-52(22-28)27-8-11-31(45-20-27)38(56)48-32-12-13-34(55)49-39(32)57)19-16-33(41)54-37-35(36(44)46-24-47-37)53(40(54)58)26-6-9-30(10-7-26)59-29-4-2-1-3-5-29/h1-11,20,24-25,28,32-33H,12-19,21-23H2,(H,48,56)(H2,44,46,47)(H,49,55,57)/t32-,33-/m1/s1
InChIKeyGONFYMYBDOOSTQ-CZNDPXEESA-N
MW807.86 g/mol
LogP3.12
Rot. Bonds9

About 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide

5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide (PubChem CID 175992082) has the molecular formula C41H43F2N11O5 and a molecular weight of 807.86 g/mol. Its IUPAC name is 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
PubChem CID175992082
Molecular FormulaC41H43F2N11O5
Molecular Weight807.86 g/mol
Exact Mass807.34
IUPAC Name5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
SMILESNc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(C2CCN(C3CN(c4ccc(C(=O)N[C@@H]5CCC(=O)NC5=O)nc4)C3)CC2)CC1(F)F
InChIInChI=1S/C41H43F2N11O5/c42-41(43)23-51(25-14-17-50(18-15-25)28-21-52(22-28)27-8-11-31(45-20-27)38(56)48-32-12-13-34(55)49-39(32)57)19-16-33(41)54-37-35(36(44)46-24-47-37)53(40(54)58)26-6-9-30(10-7-26)59-29-4-2-1-3-5-29/h1-11,20,24-25,28,32-33H,12-19,21-23H2,(H,48,56)(H2,44,46,47)(H,49,55,57)/t32-,33-/m1/s1
InChIKeyGONFYMYBDOOSTQ-CZNDPXEESA-N
XLogP3.12
TPSA185.84 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.86
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 176904017
5-[3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 175992133
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
5-[3-[4-[2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176903997
5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
CID 170269317
5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176904077
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903994
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
CID 175992119
6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 176904011
5-[3-[4-[4-[6-amino-7-(3-fluoro-4-pyridin-4-yloxyphenyl)-8-oxopurin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175992126
5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176904063

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide (CID 175992082) is 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide is Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(C2CCN(C3CN(c4ccc(C(=O)N[C@@H]5CCC(=O)NC5=O)nc4)C3)CC2)CC1(F)F.
What is the InChIKey of 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?
The InChIKey is GONFYMYBDOOSTQ-CZNDPXEESA-N. The full InChI is InChI=1S/C41H43F2N11O5/c42-41(43)23-51(25-14-17-50(18-15-25)28-21-52(22-28)27-8-11-31(45-20-27)38(56)48-32-12-13-34(55)49-39(32)57)19-16-33(41)54-37-35(36(44)46-24-47-37)53(40(54)58)26-6-9-30(10-7-26)59-29-4-2-1-3-5-29/h1-11,20,24-25,28,32-33H,12-19,21-23H2,(H,48,56)(H2,44,46,47)(H,49,55,57)/t32-,33-/m1/s1.
What are the key properties of 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?
5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 807.86 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 175992082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).