N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C16H21N7O3 — CID 86860531

IUPACN-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2cnn(C(C)(C)C)c2)n(C)c1=O
InChIInChI=1S/C16H21N7O3/c1-16(2,3)23-7-10(6-18-23)19-11(24)8-22-9-17-13-12(22)14(25)21(5)15(26)20(13)4/h6-7,9H,8H2,1-5H3,(H,19,24)
InChIKeyVFCHUFKAKQZEMB-UHFFFAOYSA-N
MW359.39 g/mol
LogP0.02
Rot. Bonds3

About N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 86860531) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID86860531
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2cnn(C(C)(C)C)c2)n(C)c1=O
InChIInChI=1S/C16H21N7O3/c1-16(2,3)23-7-10(6-18-23)19-11(24)8-22-9-17-13-12(22)14(25)21(5)15(26)20(13)4/h6-7,9H,8H2,1-5H3,(H,19,24)
InChIKeyVFCHUFKAKQZEMB-UHFFFAOYSA-N
XLogP0.02
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 58312054
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide
CID 146549650
N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 68792099
N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
CID 164524269
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 86860531) is N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2cnn(C(C)(C)C)c2)n(C)c1=O.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is VFCHUFKAKQZEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-16(2,3)23-7-10(6-18-23)19-11(24)8-22-9-17-13-12(22)14(25)21(5)15(26)20(13)4/h6-7,9H,8H2,1-5H3,(H,19,24).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 359.39 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 86860531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).