5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one

C28H30N8O2 — CID 44520817

IUPAC5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2[nH]1
InChIInChI=1S/C28H30N8O2/c37-28-30-23-7-6-20(16-24(23)31-28)25-32-26(35-12-14-38-15-13-35)22-17-29-36(27(22)33-25)21-8-10-34(11-9-21)18-19-4-2-1-3-5-19/h1-7,16-17,21H,8-15,18H2,(H2,30,31,37)
InChIKeyGJGVISSXPUVBFU-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.34
Rot. Bonds5

About 5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one

5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 44520817) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID44520817
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Name5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2[nH]1
InChIInChI=1S/C28H30N8O2/c37-28-30-23-7-6-20(16-24(23)31-28)25-32-26(35-12-14-38-15-13-35)22-17-29-36(27(22)33-25)21-8-10-34(11-9-21)18-19-4-2-1-3-5-19/h1-7,16-17,21H,8-15,18H2,(H2,30,31,37)
InChIKeyGJGVISSXPUVBFU-UHFFFAOYSA-N
XLogP3.34
TPSA107.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one (CID 44520817) is 5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2[nH]1.
What is the InChIKey of 5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GJGVISSXPUVBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c37-28-30-23-7-6-20(16-24(23)31-28)25-32-26(35-12-14-38-15-13-35)22-17-29-36(27(22)33-25)21-8-10-34(11-9-21)18-19-4-2-1-3-5-19/h1-7,16-17,21H,8-15,18H2,(H2,30,31,37).
What are the key properties of 5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one?
5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 510.60 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 44520817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).