N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C20H23N7O2 — CID 55877967

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCCC(C)C(NC(=O)Cn1cnc2c(cnn2C)c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H23N7O2/c1-4-12(2)17(18-23-14-7-5-6-8-15(14)24-18)25-16(28)10-27-11-21-19-13(20(27)29)9-22-26(19)3/h5-9,11-12,17H,4,10H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyOYKXMAVLXUTCLZ-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.91
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 55877967) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID55877967
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCCC(C)C(NC(=O)Cn1cnc2c(cnn2C)c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H23N7O2/c1-4-12(2)17(18-23-14-7-5-6-8-15(14)24-18)25-16(28)10-27-11-21-19-13(20(27)29)9-22-26(19)3/h5-9,11-12,17H,4,10H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyOYKXMAVLXUTCLZ-UHFFFAOYSA-N
XLogP1.91
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 18116306
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94613997
N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 24597429
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 9120351
N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 51091867
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
CID 95155727
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 17446665
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide
CID 33364847
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 91823107
N-(1,2-diphenylethyl)-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 24682393
N-(6-methylheptan-2-yl)-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 24629017
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methoxyphenyl)acetamide
CID 124873697

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 55877967) is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is CCC(C)C(NC(=O)Cn1cnc2c(cnn2C)c1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is OYKXMAVLXUTCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-4-12(2)17(18-23-14-7-5-6-8-15(14)24-18)25-16(28)10-27-11-21-19-13(20(27)29)9-22-26(19)3/h5-9,11-12,17H,4,10H2,1-3H3,(H,23,24)(H,25,28).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 393.45 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 55877967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).