1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one

C25H28F2N8O3 — CID 75628287

IUPAC1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C25H28F2N8O3/c1-15(36)24(37)32-8-6-16(7-9-32)34-14-28-19-21(34)30-25(33-10-12-38-13-11-33)31-22(19)35-18-5-3-2-4-17(18)29-23(35)20(26)27/h2-5,14-16,20,36H,6-13H2,1H3
InChIKeyOKQLNRGMYLRRDJ-UHFFFAOYSA-N
MW526.55 g/mol
LogP2.48
Rot. Bonds5

About 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one

1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 75628287) has the molecular formula C25H28F2N8O3 and a molecular weight of 526.55 g/mol. Its IUPAC name is 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID75628287
Molecular FormulaC25H28F2N8O3
Molecular Weight526.55 g/mol
Exact Mass526.23
IUPAC Name1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C25H28F2N8O3/c1-15(36)24(37)32-8-6-16(7-9-32)34-14-28-19-21(34)30-25(33-10-12-38-13-11-33)31-22(19)35-18-5-3-2-4-17(18)29-23(35)20(26)27/h2-5,14-16,20,36H,6-13H2,1H3
InChIKeyOKQLNRGMYLRRDJ-UHFFFAOYSA-N
XLogP2.48
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 51347727
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 51347578
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
CID 51347725
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(2-piperazin-1-ylethyl)purin-2-yl]morpholine
CID 58285266
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
CID 143924316
(2S)-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(methylamino)propan-1-one
CID 71527008
methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate
CID 58285237
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 11955443
(2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one
CID 71526880
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-8,9-dihydro-7H-purin-2-yl]morpholine
CID 123877201
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 71527009
benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]morpholine
CID 162112563

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 75628287) is 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one is CC(O)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is OKQLNRGMYLRRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O3/c1-15(36)24(37)32-8-6-16(7-9-32)34-14-28-19-21(34)30-25(33-10-12-38-13-11-33)31-22(19)35-18-5-3-2-4-17(18)29-23(35)20(26)27/h2-5,14-16,20,36H,6-13H2,1H3.
What are the key properties of 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 526.55 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 75628287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).