2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

C22H20BrN5O2 — CID 42391847

IUPAC2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2ccccc2Br)c1=O
InChIInChI=1S/C22H20BrN5O2/c1-15-6-2-3-7-16(15)13-27-14-25-20-18(22(27)30)12-26-28(20)11-10-24-21(29)17-8-4-5-9-19(17)23/h2-9,12,14H,10-11,13H2,1H3,(H,24,29)
InChIKeyLGEUWQYXEZKKSQ-UHFFFAOYSA-N
MW466.34 g/mol
LogP3.14
Rot. Bonds6

About 2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 42391847) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID42391847
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC Name2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2ccccc2Br)c1=O
InChIInChI=1S/C22H20BrN5O2/c1-15-6-2-3-7-16(15)13-27-14-25-20-18(22(27)30)12-26-28(20)11-10-24-21(29)17-8-4-5-9-19(17)23/h2-9,12,14H,10-11,13H2,1H3,(H,24,29)
InChIKeyLGEUWQYXEZKKSQ-UHFFFAOYSA-N
XLogP3.14
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 42391931
2-methyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908650
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 42391870
2-(4-chlorophenyl)-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391895
3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 42391806
3,4,5-triethoxy-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391840
2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 42391864
5-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391863
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide
CID 42391816
2-methoxy-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908655
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-oxochromen-2-yl)acetamide
CID 42391938
4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 42391865

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 42391847) is 2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2ccccc2Br)c1=O.
What is the InChIKey of 2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is LGEUWQYXEZKKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c1-15-6-2-3-7-16(15)13-27-14-25-20-18(22(27)30)12-26-28(20)11-10-24-21(29)17-8-4-5-9-19(17)23/h2-9,12,14H,10-11,13H2,1H3,(H,24,29).
What are the key properties of 2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 466.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42391847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).