N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide

C17H17BrN6O3 — CID 55951076

IUPACN-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide
SMILESCn1ncc2c(=O)n(CC(=O)NCCC(=O)Nc3ccc(Br)cc3)cnc21
InChIInChI=1S/C17H17BrN6O3/c1-23-16-13(8-21-23)17(27)24(10-20-16)9-15(26)19-7-6-14(25)22-12-4-2-11(18)3-5-12/h2-5,8,10H,6-7,9H2,1H3,(H,19,26)(H,22,25)
InChIKeyKAUUAFQCKVANHV-UHFFFAOYSA-N
MW433.27 g/mol
LogP1.04
Rot. Bonds6

About N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide

N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide (PubChem CID 55951076) has the molecular formula C17H17BrN6O3 and a molecular weight of 433.27 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide
PubChem CID55951076
Molecular FormulaC17H17BrN6O3
Molecular Weight433.27 g/mol
Exact Mass432.05
IUPAC NameN-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide
SMILESCn1ncc2c(=O)n(CC(=O)NCCC(=O)Nc3ccc(Br)cc3)cnc21
InChIInChI=1S/C17H17BrN6O3/c1-23-16-13(8-21-23)17(27)24(10-20-16)9-15(26)19-7-6-14(25)22-12-4-2-11(18)3-5-12/h2-5,8,10H,6-7,9H2,1H3,(H,19,26)(H,22,25)
InChIKeyKAUUAFQCKVANHV-UHFFFAOYSA-N
XLogP1.04
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-phenylpropanamide
CID 17492925
N-(4-acetylphenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 25399169
N-(4-bromophenyl)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798453
N-(3-chloro-4-methylphenyl)-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 17416732
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylphenyl)acetamide
CID 22423881
N-[4-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 24618274
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 41493030
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 18152736
N-[4-(diethylsulfamoyl)phenyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 43038624
N-(3-acetamidophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide (CID 55951076) is N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide is Cn1ncc2c(=O)n(CC(=O)NCCC(=O)Nc3ccc(Br)cc3)cnc21.
What is the InChIKey of N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide?
The InChIKey is KAUUAFQCKVANHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O3/c1-23-16-13(8-21-23)17(27)24(10-20-16)9-15(26)19-7-6-14(25)22-12-4-2-11(18)3-5-12/h2-5,8,10H,6-7,9H2,1H3,(H,19,26)(H,22,25).
What are the key properties of N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide?
N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide has a molecular weight of 433.27 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide is sourced from PubChem (CID 55951076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).