2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine

C50H48Cl3F4N17O4 — CID 159323889

IUPAC2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine
SMILESClc1nc(Cl)c2ncn(C3CCOCC3)c2n1.FC(F)c1nc2ccccc2n1-c1nc(Cl)nc2c1ncn2C1CCOCC1.FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc2c1ncn2C1CCOCC1
InChIInChI=1S/C22H23F2N7O2.C18H15ClF2N6O.C10H10Cl2N4O/c23-18(24)21-26-15-3-1-2-4-16(15)31(21)20-17-19(27-22(28-20)29-7-11-33-12-8-29)30(13-25-17)14-5-9-32-10-6-14;19-18-24-15-13(22-9-26(15)10-5-7-28-8-6-10)16(25-18)27-12-4-2-1-3-11(12)23-17(27)14(20)21;11-8-7-9(15-10(12)14-8)16(5-13-7)6-1-3-17-4-2-6/h1-4,13-14,18H,5-12H2;1-4,9-10,14H,5-8H2;5-6H,1-4H2
InChIKeyLECNJQBLIPLLFL-UHFFFAOYSA-N
MW1133.40 g/mol
LogP9.88
Rot. Bonds8

About 2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine

2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine (PubChem CID 159323889) has the molecular formula C50H48Cl3F4N17O4 and a molecular weight of 1133.40 g/mol. Its IUPAC name is 2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine.

Molecular Properties

Compound Name2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine
PubChem CID159323889
Molecular FormulaC50H48Cl3F4N17O4
Molecular Weight1133.40 g/mol
Exact Mass1131.31
IUPAC Name2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine
SMILESClc1nc(Cl)c2ncn(C3CCOCC3)c2n1.FC(F)c1nc2ccccc2n1-c1nc(Cl)nc2c1ncn2C1CCOCC1.FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc2c1ncn2C1CCOCC1
InChIInChI=1S/C22H23F2N7O2.C18H15ClF2N6O.C10H10Cl2N4O/c23-18(24)21-26-15-3-1-2-4-16(15)31(21)20-17-19(27-22(28-20)29-7-11-33-12-8-29)30(13-25-17)14-5-9-32-10-6-14;19-18-24-15-13(22-9-26(15)10-5-7-28-8-6-10)16(25-18)27-12-4-2-1-3-11(12)23-17(27)14(20)21;11-8-7-9(15-10(12)14-8)16(5-13-7)6-1-3-17-4-2-6/h1-4,13-14,18H,5-12H2;1-4,9-10,14H,5-8H2;5-6H,1-4H2
InChIKeyLECNJQBLIPLLFL-UHFFFAOYSA-N
XLogP9.88
TPSA206.60 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.40
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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Related Compounds

4-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine
CID 44608909
[4-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 51347575
[4-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 51347728
2-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol
CID 91169427
(2S,3R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine;4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]morpholine
CID 157544834
acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
CID 160887703
6-(3,3-difluoroazetidin-1-yl)-2-(6-isocyanobenzimidazol-1-yl)-9-(4-methoxybutyl)-8-methylidene-7H-purine;6-(4,4-difluoropiperidin-1-yl)-2-(6-fluorobenzimidazol-1-yl)-8-methylidene-9-(oxan-4-yl)-7H-purine;2-(6-fluorobenzimidazol-1-yl)-6-(4-fluoropiperidin-1-yl)-8-methylidene-9-(oxan-4-yl)-7H-purine;2-(6-fluorobenzimidazol-1-yl)-8-methylidene-9-(oxan-4-yl)-6-piperidin-1-yl-7H-purine
CID 161799000
4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine
CID 157482726
9-(2-Chlorophenyl)-6-morpholin-4-ylpurine-2-carbonitrile;9-(3,4-difluorophenyl)-6-morpholin-4-ylpurine-2-carbonitrile
CID 69719807
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
CID 157089885
2-(5-Fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
CID 157208821
2-[2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-9-yl]ethanol;2,6-dichloro-7H-purine;2-(2,6-dichloropurin-9-yl)ethanol;2-(difluoromethyl)-1H-benzimidazole;2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]ethanol;ethane-1,2-diol
CID 157782911

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine?
The IUPAC name of 2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine (CID 159323889) is 2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine.
What is the SMILES notation for 2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine?
The canonical SMILES for 2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine is Clc1nc(Cl)c2ncn(C3CCOCC3)c2n1.FC(F)c1nc2ccccc2n1-c1nc(Cl)nc2c1ncn2C1CCOCC1.FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc2c1ncn2C1CCOCC1.
What is the InChIKey of 2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine?
The InChIKey is LECNJQBLIPLLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2.C18H15ClF2N6O.C10H10Cl2N4O/c23-18(24)21-26-15-3-1-2-4-16(15)31(21)20-17-19(27-22(28-20)29-7-11-33-12-8-29)30(13-25-17)14-5-9-32-10-6-14;19-18-24-15-13(22-9-26(15)10-5-7-28-8-6-10)16(25-18)27-12-4-2-1-3-11(12)23-17(27)14(20)21;11-8-7-9(15-10(12)14-8)16(5-13-7)6-1-3-17-4-2-6/h1-4,13-14,18H,5-12H2;1-4,9-10,14H,5-8H2;5-6H,1-4H2.
What are the key properties of 2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine?
2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine has a molecular weight of 1133.40 g/mol, XLogP of 9.88, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine is sourced from PubChem (CID 159323889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).