bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone

C53H60F4N18O3 — CID 123520442

IUPACbis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1)N1CCCC1N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C53H60F4N18O3/c54-45(55)47-60-35-7-1-5-33(39(35)62-47)41-43-49(66-51(64-41)70-21-25-77-26-22-70)74(29-58-43)31-11-17-68(18-12-31)37-9-3-15-72(37)53(76)73-16-4-10-38(73)69-19-13-32(14-20-69)75-30-59-44-42(65-52(67-50(44)75)71-23-27-78-28-24-71)34-6-2-8-36-40(34)63-48(61-36)46(56)57/h1-2,5-8,29-32,37-38,45-46H,3-4,9-28H2,(H,60,62)(H,61,63)
InChIKeyAMLFDPJJGJMYFS-UHFFFAOYSA-N
MW1073.18 g/mol
LogP7.54
Rot. Bonds10

About bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone

bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 123520442) has the molecular formula C53H60F4N18O3 and a molecular weight of 1073.18 g/mol. Its IUPAC name is bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namebis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone
PubChem CID123520442
Molecular FormulaC53H60F4N18O3
Molecular Weight1073.18 g/mol
Exact Mass1072.50
IUPAC Namebis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1)N1CCCC1N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C53H60F4N18O3/c54-45(55)47-60-35-7-1-5-33(39(35)62-47)41-43-49(66-51(64-41)70-21-25-77-26-22-70)74(29-58-43)31-11-17-68(18-12-31)37-9-3-15-72(37)53(76)73-16-4-10-38(73)69-19-13-32(14-20-69)75-30-59-44-42(65-52(67-50(44)75)71-23-27-78-28-24-71)34-6-2-8-36-40(34)63-48(61-36)46(56)57/h1-2,5-8,29-32,37-38,45-46H,3-4,9-28H2,(H,60,62)(H,61,63)
InChIKeyAMLFDPJJGJMYFS-UHFFFAOYSA-N
XLogP7.54
TPSA199.53 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.18
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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Related Compounds

N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-[2-(trifluoromethyl)phenyl]purin-6-amine
CID 145977170
US10894784, Example 118.03
CID 129261375
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine
CID 78333470
N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079885
1-{5-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl}-3-pyridin-3-ylurea
CID 44599528
3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 67119464
4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
CID 67119470
(2R)-1-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 67119471
methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
CID 67119477
[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 67119478
[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 67119481
4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 68156546

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone (CID 123520442) is bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone is O=C(N1CCCC1N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1)N1CCCC1N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is AMLFDPJJGJMYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60F4N18O3/c54-45(55)47-60-35-7-1-5-33(39(35)62-47)41-43-49(66-51(64-41)70-21-25-77-26-22-70)74(29-58-43)31-11-17-68(18-12-31)37-9-3-15-72(37)53(76)73-16-4-10-38(73)69-19-13-32(14-20-69)75-30-59-44-42(65-52(67-50(44)75)71-23-27-78-28-24-71)34-6-2-8-36-40(34)63-48(61-36)46(56)57/h1-2,5-8,29-32,37-38,45-46H,3-4,9-28H2,(H,60,62)(H,61,63).
What are the key properties of bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone?
bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 1073.18 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123520442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).