N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide

C21H27N5O2 — CID 120886614

IUPACN-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
SMILESCc1nc2c(c(C)c1CC(=O)N(CCN)CCc1ccccc1)c(=O)[nH]n2C
InChIInChI=1S/C21H27N5O2/c1-14-17(15(2)23-20-19(14)21(28)24-25(20)3)13-18(27)26(12-10-22)11-9-16-7-5-4-6-8-16/h4-8H,9-13,22H2,1-3H3,(H,24,28)
InChIKeyXPSXKESSYYZEDM-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.45
Rot. Bonds7

About N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide

N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide (PubChem CID 120886614) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
PubChem CID120886614
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
SMILESCc1nc2c(c(C)c1CC(=O)N(CCN)CCc1ccccc1)c(=O)[nH]n2C
InChIInChI=1S/C21H27N5O2/c1-14-17(15(2)23-20-19(14)21(28)24-25(20)3)13-18(27)26(12-10-22)11-9-16-7-5-4-6-8-16/h4-8H,9-13,22H2,1-3H3,(H,24,28)
InChIKeyXPSXKESSYYZEDM-UHFFFAOYSA-N
XLogP1.45
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminopropyl)-N-methyl-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 167784449
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
N-(2-aminoethyl)-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120887035
N-(2-aminoethyl)-2-(2,6-difluorophenyl)-N-(2-phenylethyl)acetamide
CID 120886814
N-(2-aminoethyl)-2-(4-ethylphenyl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120886907
N-(2-aminoethyl)-3-(4-methylphenyl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120884337
N-(2-aminoethyl)-2-(2,6-dimethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 120885592
N-(2-aminoethyl)-2-(3-methyl-4-oxophthalazin-1-yl)-N-(2-phenylethyl)acetamide
CID 120886672
N-(2-aminoethyl)-N-(2-phenylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120884813
N-[(2-hydroxycyclopentyl)methyl]-N-methyl-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 109400023
N-(2-aminoethyl)-N-(2-phenylethyl)propanamide
CID 120884412
N-(2-aminoethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(2-phenylethyl)propanamide
CID 120885616

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
The IUPAC name of N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide (CID 120886614) is N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide.
What is the SMILES notation for N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
The canonical SMILES for N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide is Cc1nc2c(c(C)c1CC(=O)N(CCN)CCc1ccccc1)c(=O)[nH]n2C.
What is the InChIKey of N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
The InChIKey is XPSXKESSYYZEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-17(15(2)23-20-19(14)21(28)24-25(20)3)13-18(27)26(12-10-22)11-9-16-7-5-4-6-8-16/h4-8H,9-13,22H2,1-3H3,(H,24,28).
What are the key properties of N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide has a molecular weight of 381.48 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(2-phenylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide is sourced from PubChem (CID 120886614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).