N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide

C21H26N8O2 — CID 16618539

IUPACN-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
SMILESCC(C(=O)NC(=O)NCc1ccccc1)N1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C21H26N8O2/c1-15(20(30)26-21(31)22-12-16-6-4-3-5-7-16)28-8-10-29(11-9-28)19-17-13-25-27(2)18(17)23-14-24-19/h3-7,13-15H,8-12H2,1-2H3,(H2,22,26,30,31)
InChIKeyWQFHSURPWANMEC-UHFFFAOYSA-N
MW422.49 g/mol
LogP0.90
Rot. Bonds5

About N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide

N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide (PubChem CID 16618539) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
PubChem CID16618539
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC NameN-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
SMILESCC(C(=O)NC(=O)NCc1ccccc1)N1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C21H26N8O2/c1-15(20(30)26-21(31)22-12-16-6-4-3-5-7-16)28-8-10-29(11-9-28)19-17-13-25-27(2)18(17)23-14-24-19/h3-7,13-15H,8-12H2,1-2H3,(H2,22,26,30,31)
InChIKeyWQFHSURPWANMEC-UHFFFAOYSA-N
XLogP0.90
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-phenylphenyl)propanamide
CID 16618444
(2R)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250304
(2S)-N-(benzylcarbamoyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 9250096
N-(4-acetylphenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
CID 16608602
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 16618370
(2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
CID 26249351
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 112808893
1-methyl-4-(4-propan-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 31290694
N-[(2-fluorophenyl)methyl]-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 18150388
(2R)-N-(benzylcarbamoyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 9460175
(2S)-N-(benzylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 9249441
(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 31271906

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide (CID 16618539) is N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide is CC(C(=O)NC(=O)NCc1ccccc1)N1CCN(c2ncnc3c2cnn3C)CC1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide?
The InChIKey is WQFHSURPWANMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-15(20(30)26-21(31)22-12-16-6-4-3-5-7-16)28-8-10-29(11-9-28)19-17-13-25-27(2)18(17)23-14-24-19/h3-7,13-15H,8-12H2,1-2H3,(H2,22,26,30,31).
What are the key properties of N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide?
N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide has a molecular weight of 422.49 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 16618539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).