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

C23H25FN8O2 — CID 66803914

IUPAC3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1c(C(=O)N2CC[C@H](F)C2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C23H25FN8O2/c1-29-19-18(28-21(29)22(33)31-9-6-14(24)12-31)20(26-13-25-19)30-10-7-15(8-11-30)32-17-5-3-2-4-16(17)27-23(32)34/h2-5,13-15H,6-12H2,1H3,(H,27,34)/t14-/m0/s1
InChIKeyGJRGKNDPNBIMND-AWEZNQCLSA-N
MW464.51 g/mol
LogP2.03
Rot. Bonds3

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

3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 66803914) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID66803914
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1c(C(=O)N2CC[C@H](F)C2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C23H25FN8O2/c1-29-19-18(28-21(29)22(33)31-9-6-14(24)12-31)20(26-13-25-19)30-10-7-15(8-11-30)32-17-5-3-2-4-16(17)27-23(32)34/h2-5,13-15H,6-12H2,1H3,(H,27,34)/t14-/m0/s1
InChIKeyGJRGKNDPNBIMND-AWEZNQCLSA-N
XLogP2.03
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 66803914) is 3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is Cn1c(C(=O)N2CC[C@H](F)C2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.
What is the InChIKey of 3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is GJRGKNDPNBIMND-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-29-19-18(28-21(29)22(33)31-9-6-14(24)12-31)20(26-13-25-19)30-10-7-15(8-11-30)32-17-5-3-2-4-16(17)27-23(32)34/h2-5,13-15H,6-12H2,1H3,(H,27,34)/t14-/m0/s1.
What are the key properties of 3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 464.51 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66803914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).