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

C27H31F2N9O2 — CID 67119478

IUPAC[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C27H31F2N9O2/c28-23(29)24-31-19-5-3-4-18(20(19)32-24)21-22-25(34-26(33-21)35-12-14-40-15-13-35)38(16-30-22)17-6-10-37(11-7-17)27(39)36-8-1-2-9-36/h3-5,16-17,23H,1-2,6-15H2,(H,31,32)
InChIKeyFFFSWRAWEXPHNM-UHFFFAOYSA-N
MW551.60 g/mol
LogP4.00
Rot. Bonds4

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

[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 67119478) has the molecular formula C27H31F2N9O2 and a molecular weight of 551.60 g/mol. Its IUPAC name is [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID67119478
Molecular FormulaC27H31F2N9O2
Molecular Weight551.60 g/mol
Exact Mass551.26
IUPAC Name[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C27H31F2N9O2/c28-23(29)24-31-19-5-3-4-18(20(19)32-24)21-22-25(34-26(33-21)35-12-14-40-15-13-35)38(16-30-22)17-6-10-37(11-7-17)27(39)36-8-1-2-9-36/h3-5,16-17,23H,1-2,6-15H2,(H,31,32)
InChIKeyFFFSWRAWEXPHNM-UHFFFAOYSA-N
XLogP4.00
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone (CID 67119478) is [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FFFSWRAWEXPHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N9O2/c28-23(29)24-31-19-5-3-4-18(20(19)32-24)21-22-25(34-26(33-21)35-12-14-40-15-13-35)38(16-30-22)17-6-10-37(11-7-17)27(39)36-8-1-2-9-36/h3-5,16-17,23H,1-2,6-15H2,(H,31,32).
What are the key properties of [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 551.60 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 67119478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).