2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C21H27N5O4 — CID 3237686

IUPAC2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1OC
InChIInChI=1S/C21H27N5O4/c1-21(2,3)26-19-15(11-24-26)20(28)25(13-23-19)12-18(27)22-9-8-14-6-7-16(29-4)17(10-14)30-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,22,27)
InChIKeyZZVLHRXIVKEQSN-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.72
Rot. Bonds7

About 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 3237686) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID3237686
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1OC
InChIInChI=1S/C21H27N5O4/c1-21(2,3)26-19-15(11-24-26)20(28)25(13-23-19)12-18(27)22-9-8-14-6-7-16(29-4)17(10-14)30-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,22,27)
InChIKeyZZVLHRXIVKEQSN-UHFFFAOYSA-N
XLogP1.72
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 16798495
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559456
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559368
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 40865276
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-ethylphenyl)acetamide
CID 7118703
N-[2-(4-methoxyphenyl)ethyl]-2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 24670187
2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1178164
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1194666
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9368902
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 52905386
benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874123
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 3237686) is 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1OC.
What is the InChIKey of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is ZZVLHRXIVKEQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-21(2,3)26-19-15(11-24-26)20(28)25(13-23-19)12-18(27)22-9-8-14-6-7-16(29-4)17(10-14)30-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,22,27).
What are the key properties of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 413.48 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 3237686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).