1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one

C22H26N8O2 — CID 16589727

IUPAC1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CCC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c2ccccc21
InChIInChI=1S/C22H26N8O2/c1-3-29-17-6-4-5-7-18(17)30(22(29)32)9-8-19(31)27-10-12-28(13-11-27)21-16-14-25-26(2)20(16)23-15-24-21/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyYBKBBFYCJUFIDL-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.24
Rot. Bonds5

About 1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one

1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one (PubChem CID 16589727) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
PubChem CID16589727
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CCC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c2ccccc21
InChIInChI=1S/C22H26N8O2/c1-3-29-17-6-4-5-7-18(17)30(22(29)32)9-8-19(31)27-10-12-28(13-11-27)21-16-14-25-26(2)20(16)23-15-24-21/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyYBKBBFYCJUFIDL-UHFFFAOYSA-N
XLogP1.24
TPSA94.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one (CID 16589727) is 1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one is CCn1c(=O)n(CCC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one?
The InChIKey is YBKBBFYCJUFIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-3-29-17-6-4-5-7-18(17)30(22(29)32)9-8-19(31)27-10-12-28(13-11-27)21-16-14-25-26(2)20(16)23-15-24-21/h4-7,14-15H,3,8-13H2,1-2H3.
What are the key properties of 1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one?
1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one has a molecular weight of 434.50 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one is sourced from PubChem (CID 16589727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).