5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one

C24H24N8O — CID 87157781

IUPAC5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cncc(-c2nc3c(N4CCC(c5ccc6[nH]c(=O)[nH]c6c5)CC4)ncnc3n2C)c1
InChIInChI=1S/C24H24N8O/c1-14-9-17(12-25-11-14)21-30-20-22(31(21)2)26-13-27-23(20)32-7-5-15(6-8-32)16-3-4-18-19(10-16)29-24(33)28-18/h3-4,9-13,15H,5-8H2,1-2H3,(H2,28,29,33)
InChIKeyKIDXVXXMDNJRIJ-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.29
Rot. Bonds3

About 5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one

5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 87157781) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is 5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID87157781
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cncc(-c2nc3c(N4CCC(c5ccc6[nH]c(=O)[nH]c6c5)CC4)ncnc3n2C)c1
InChIInChI=1S/C24H24N8O/c1-14-9-17(12-25-11-14)21-30-20-22(31(21)2)26-13-27-23(20)32-7-5-15(6-8-32)16-3-4-18-19(10-16)29-24(33)28-18/h3-4,9-13,15H,5-8H2,1-2H3,(H2,28,29,33)
InChIKeyKIDXVXXMDNJRIJ-UHFFFAOYSA-N
XLogP3.29
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one (CID 87157781) is 5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one is Cc1cncc(-c2nc3c(N4CCC(c5ccc6[nH]c(=O)[nH]c6c5)CC4)ncnc3n2C)c1.
What is the InChIKey of 5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KIDXVXXMDNJRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c1-14-9-17(12-25-11-14)21-30-20-22(31(21)2)26-13-27-23(20)32-7-5-15(6-8-32)16-3-4-18-19(10-16)29-24(33)28-18/h3-4,9-13,15H,5-8H2,1-2H3,(H2,28,29,33).
What are the key properties of 5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 440.51 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[9-methyl-8-(5-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 87157781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).