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

C27H31F2N9O2 — CID 51347728

IUPAC[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C27H31F2N9O2/c28-22(29)25-31-19-5-1-2-6-20(19)38(25)24-21-23(32-26(33-24)34-13-15-40-16-14-34)37(17-30-21)18-7-11-36(12-8-18)27(39)35-9-3-4-10-35/h1-2,5-6,17-18,22H,3-4,7-16H2
InChIKeyVOGPSFXHACOOSK-UHFFFAOYSA-N
MW551.60 g/mol
LogP3.79
Rot. Bonds4

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

[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 51347728) has the molecular formula C27H31F2N9O2 and a molecular weight of 551.60 g/mol. Its IUPAC name is [4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID51347728
Molecular FormulaC27H31F2N9O2
Molecular Weight551.60 g/mol
Exact Mass551.26
IUPAC Name[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C27H31F2N9O2/c28-22(29)25-31-19-5-1-2-6-20(19)38(25)24-21-23(32-26(33-24)34-13-15-40-16-14-34)37(17-30-21)18-7-11-36(12-8-18)27(39)35-9-3-4-10-35/h1-2,5-6,17-18,22H,3-4,7-16H2
InChIKeyVOGPSFXHACOOSK-UHFFFAOYSA-N
XLogP3.79
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone (CID 51347728) is [4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of [4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VOGPSFXHACOOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N9O2/c28-22(29)25-31-19-5-1-2-6-20(19)38(25)24-21-23(32-26(33-24)34-13-15-40-16-14-34)37(17-30-21)18-7-11-36(12-8-18)27(39)35-9-3-4-10-35/h1-2,5-6,17-18,22H,3-4,7-16H2.
What are the key properties of [4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 551.60 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 51347728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).