ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate

C18H28N6O3 — CID 137271753

IUPACethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CC1
InChIInChI=1S/C18H28N6O3/c1-5-27-14(25)12-22-7-6-8-23(10-9-22)17-20-15-13(16(26)21-17)11-19-24(15)18(2,3)4/h11H,5-10,12H2,1-4H3,(H,20,21,26)
InChIKeyOBPAPQCXTZDETD-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.95
Rot. Bonds4

About ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate

ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate (PubChem CID 137271753) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate
PubChem CID137271753
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Nameethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CC1
InChIInChI=1S/C18H28N6O3/c1-5-27-14(25)12-22-7-6-8-23(10-9-22)17-20-15-13(16(26)21-17)11-19-24(15)18(2,3)4/h11H,5-10,12H2,1-4H3,(H,20,21,26)
InChIKeyOBPAPQCXTZDETD-UHFFFAOYSA-N
XLogP0.95
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]acetamide
CID 137260904
1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260961
2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 137275960
1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261412
1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261139
1-tert-butyl-6-[4-(2-phenoxyethyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260810
1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261018
1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperidin-3-yl]butanamide
CID 137263131
1-tert-butyl-6-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261162
1-tert-butyl-6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275457
1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264616

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate (CID 137271753) is ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate is CCOC(=O)CN1CCCN(c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate?
The InChIKey is OBPAPQCXTZDETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-5-27-14(25)12-22-7-6-8-23(10-9-22)17-20-15-13(16(26)21-17)11-19-24(15)18(2,3)4/h11H,5-10,12H2,1-4H3,(H,20,21,26).
What are the key properties of ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate?
ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate has a molecular weight of 376.46 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 137271753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).