N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide

C26H28N6O4 — CID 166193481

IUPACN-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
SMILESCc1cccc(NC(=O)COc2ccc(CCNC(=O)CCc3nc4c(cnn4C)c(=O)[nH]3)cc2)c1
InChIInChI=1S/C26H28N6O4/c1-17-4-3-5-19(14-17)29-24(34)16-36-20-8-6-18(7-9-20)12-13-27-23(33)11-10-22-30-25-21(26(35)31-22)15-28-32(25)2/h3-9,14-15H,10-13,16H2,1-2H3,(H,27,33)(H,29,34)(H,30,31,35)
InChIKeyCDWUTQKZEXULNK-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.27
Rot. Bonds10

About N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide

N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide (PubChem CID 166193481) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
PubChem CID166193481
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC NameN-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
SMILESCc1cccc(NC(=O)COc2ccc(CCNC(=O)CCc3nc4c(cnn4C)c(=O)[nH]3)cc2)c1
InChIInChI=1S/C26H28N6O4/c1-17-4-3-5-19(14-17)29-24(34)16-36-20-8-6-18(7-9-20)12-13-27-23(33)11-10-22-30-25-21(26(35)31-22)15-28-32(25)2/h3-9,14-15H,10-13,16H2,1-2H3,(H,27,33)(H,29,34)(H,30,31,35)
InChIKeyCDWUTQKZEXULNK-UHFFFAOYSA-N
XLogP2.27
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]propanamide
CID 177250750
2-[4-(hydroxymethyl)phenoxy]-N-(3-methylphenyl)acetamide
CID 28561560
(2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride
CID 119750862
2-[4-[(3-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126267882
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-phenylpropanamide
CID 135677117
N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]morpholine-2-carboxamide
CID 119750855
3-amino-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119750840
N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 135880890
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide
CID 155945851
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylphenyl)acetamide
CID 22423881
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135473755

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide (CID 166193481) is N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide is Cc1cccc(NC(=O)COc2ccc(CCNC(=O)CCc3nc4c(cnn4C)c(=O)[nH]3)cc2)c1.
What is the InChIKey of N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide?
The InChIKey is CDWUTQKZEXULNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-17-4-3-5-19(14-17)29-24(34)16-36-20-8-6-18(7-9-20)12-13-27-23(33)11-10-22-30-25-21(26(35)31-22)15-28-32(25)2/h3-9,14-15H,10-13,16H2,1-2H3,(H,27,33)(H,29,34)(H,30,31,35).
What are the key properties of N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide?
N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide has a molecular weight of 488.55 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 166193481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).