(2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide

C22H22N6O3 — CID 135566753

IUPAC(2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H22N6O3/c1-13-6-4-5-7-18(13)28-19-17(12-23-28)21(30)27-22(26-19)24-14(2)20(29)25-15-8-10-16(31-3)11-9-15/h4-12,14H,1-3H3,(H,25,29)(H2,24,26,27,30)/t14-/m0/s1
InChIKeyVHGPQZWYIWLLDA-AWEZNQCLSA-N
MW418.46 g/mol
LogP2.86
Rot. Bonds6

About (2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide

(2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide (PubChem CID 135566753) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide
PubChem CID135566753
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H22N6O3/c1-13-6-4-5-7-18(13)28-19-17(12-23-28)21(30)27-22(26-19)24-14(2)20(29)25-15-8-10-16(31-3)11-9-15/h4-12,14H,1-3H3,(H,25,29)(H2,24,26,27,30)/t14-/m0/s1
InChIKeyVHGPQZWYIWLLDA-AWEZNQCLSA-N
XLogP2.86
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N~2~-(1-Cyclopentyl-4-Oxo-4,7-Dihydro-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)-N-(4-Methoxyphenyl)-D-Alaninamide
CID 135566935
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
CID 1433661
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
1-[4-(benzyloxy)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869431
1-(4-Methoxy-phenyl)-5-(2-oxo-propyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1433727
6-(3-fluorophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990659
2-[[1-(2-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-N-(4-methoxyphenyl)acetamide
CID 136087043
2-[(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N-(4-methoxyphenyl)acetamide
CID 136087044
N-(4-methoxyphenyl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 136087047
2-[[1-(2-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-N-(4-methoxyphenyl)propanamide
CID 136217455
4-methoxy-N-methyl-N-[1-[2-[(2-methylpyrazol-3-yl)amino]benzoyl]piperidin-4-yl]benzamide
CID 156010447
1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471512

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide (CID 135566753) is (2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide is COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide?
The InChIKey is VHGPQZWYIWLLDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13-6-4-5-7-18(13)28-19-17(12-23-28)21(30)27-22(26-19)24-14(2)20(29)25-15-8-10-16(31-3)11-9-15/h4-12,14H,1-3H3,(H,25,29)(H2,24,26,27,30)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide?
(2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide has a molecular weight of 418.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]propanamide is sourced from PubChem (CID 135566753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).