3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C23H24F2N8O2 — CID 66802113

IUPAC3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1c(C(=O)N2CCC(F)(F)C2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C23H24F2N8O2/c1-30-18-17(29-20(30)21(34)32-11-8-23(24,25)12-32)19(27-13-26-18)31-9-6-14(7-10-31)33-16-5-3-2-4-15(16)28-22(33)35/h2-5,13-14H,6-12H2,1H3,(H,28,35)
InChIKeyKXWJMCYUCURBCU-UHFFFAOYSA-N
MW482.50 g/mol
LogP2.33
Rot. Bonds3

About 3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 66802113) has the molecular formula C23H24F2N8O2 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID66802113
Molecular FormulaC23H24F2N8O2
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Name3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1c(C(=O)N2CCC(F)(F)C2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C23H24F2N8O2/c1-30-18-17(29-20(30)21(34)32-11-8-23(24,25)12-32)19(27-13-26-18)31-9-6-14(7-10-31)33-16-5-3-2-4-15(16)28-22(33)35/h2-5,13-14H,6-12H2,1H3,(H,28,35)
InChIKeyKXWJMCYUCURBCU-UHFFFAOYSA-N
XLogP2.33
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 66802113) is 3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is Cn1c(C(=O)N2CCC(F)(F)C2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.
What is the InChIKey of 3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is KXWJMCYUCURBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N8O2/c1-30-18-17(29-20(30)21(34)32-11-8-23(24,25)12-32)19(27-13-26-18)31-9-6-14(7-10-31)33-16-5-3-2-4-15(16)28-22(33)35/h2-5,13-14H,6-12H2,1H3,(H,28,35).
What are the key properties of 3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 482.50 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66802113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).