3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one

C20H25N5O3 — CID 119061653

IUPAC3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
SMILESCCc1ncc2c(n1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(C)o1)C2
InChIInChI=1S/C20H25N5O3/c1-3-18-22-9-14-10-25(12-16(14)23-18)19(26)8-17-20(27)21-6-7-24(17)11-15-5-4-13(2)28-15/h4-5,9,17H,3,6-8,10-12H2,1-2H3,(H,21,27)
InChIKeyLPTPXSMBIAMDOD-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.17
Rot. Bonds5

About 3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one

3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one (PubChem CID 119061653) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
PubChem CID119061653
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
SMILESCCc1ncc2c(n1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(C)o1)C2
InChIInChI=1S/C20H25N5O3/c1-3-18-22-9-14-10-25(12-16(14)23-18)19(26)8-17-20(27)21-6-7-24(17)11-15-5-4-13(2)28-15/h4-5,9,17H,3,6-8,10-12H2,1-2H3,(H,21,27)
InChIKeyLPTPXSMBIAMDOD-UHFFFAOYSA-N
XLogP1.17
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one?
The IUPAC name of 3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one (CID 119061653) is 3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for 3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one?
The canonical SMILES for 3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one is CCc1ncc2c(n1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(C)o1)C2.
What is the InChIKey of 3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one?
The InChIKey is LPTPXSMBIAMDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-18-22-9-14-10-25(12-16(14)23-18)19(26)8-17-20(27)21-6-7-24(17)11-15-5-4-13(2)28-15/h4-5,9,17H,3,6-8,10-12H2,1-2H3,(H,21,27).
What are the key properties of 3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one?
3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one has a molecular weight of 383.45 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 119061653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).