ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate

C21H32N6O4 — CID 57499989

IUPACethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O
InChIInChI=1S/C21H32N6O4/c1-5-31-17(29)7-6-8-22-19-16-13-27(14(2)3)20(30)18(16)23-21(24-19)26-11-9-25(10-12-26)15(4)28/h14H,5-13H2,1-4H3,(H,22,23,24)
InChIKeyBFWQKEGBMCBKDA-UHFFFAOYSA-N
MW432.53 g/mol
LogP1.26
Rot. Bonds8

About ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate

ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate (PubChem CID 57499989) has the molecular formula C21H32N6O4 and a molecular weight of 432.53 g/mol. Its IUPAC name is ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate
PubChem CID57499989
Molecular FormulaC21H32N6O4
Molecular Weight432.53 g/mol
Exact Mass432.25
IUPAC Nameethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O
InChIInChI=1S/C21H32N6O4/c1-5-31-17(29)7-6-8-22-19-16-13-27(14(2)3)20(30)18(16)23-21(24-19)26-11-9-25(10-12-26)15(4)28/h14H,5-13H2,1-4H3,(H,22,23,24)
InChIKeyBFWQKEGBMCBKDA-UHFFFAOYSA-N
XLogP1.26
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate (CID 57499989) is ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate is CCOC(=O)CCCNc1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O.
What is the InChIKey of ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate?
The InChIKey is BFWQKEGBMCBKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4/c1-5-31-17(29)7-6-8-22-19-16-13-27(14(2)3)20(30)18(16)23-21(24-19)26-11-9-25(10-12-26)15(4)28/h14H,5-13H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate?
ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate has a molecular weight of 432.53 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 57499989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).