(3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol

C21H19N5O3 — CID 89315187

IUPAC(3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol
SMILESCOc1ccccc1-c1cnn2ccc(Nc3ccc(C)c(N4O[C@@H]4O)c3)nc12
InChIInChI=1S/C21H19N5O3/c1-13-7-8-14(11-17(13)26-21(27)29-26)23-19-9-10-25-20(24-19)16(12-22-25)15-5-3-4-6-18(15)28-2/h3-12,21,27H,1-2H3,(H,23,24)/t21-,26?/m0/s1
InChIKeyLMDJEWNFAYOYND-GVNKFJBHSA-N
MW389.42 g/mol
LogP3.48
Rot. Bonds5

About (3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol

(3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol (PubChem CID 89315187) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol.

Molecular Properties

Compound Name(3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol
PubChem CID89315187
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol
SMILESCOc1ccccc1-c1cnn2ccc(Nc3ccc(C)c(N4O[C@@H]4O)c3)nc12
InChIInChI=1S/C21H19N5O3/c1-13-7-8-14(11-17(13)26-21(27)29-26)23-19-9-10-25-20(24-19)16(12-22-25)15-5-3-4-6-18(15)28-2/h3-12,21,27H,1-2H3,(H,23,24)/t21-,26?/m0/s1
InChIKeyLMDJEWNFAYOYND-GVNKFJBHSA-N
XLogP3.48
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 656061
2-(4-Methoxyphenyl)-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754802
4-[2-(2-Methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,6-dimethylphenol
CID 53233539
4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 54672931
8-(2-Methoxyphenyl)-N-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 57502377
N-(p-tolyl)-7-(2,4,6-trimethylphenoxy)pyrazolo[1,5-a]pyrimidin-5-amine
CID 74539102
N-(4-methoxyphenyl)-7-(2,4,6-trimethylphenoxy)pyrazolo[1,5-a]pyrimidin-5-amine
CID 74539103
US20240025908, Example 9
CID 170680053
1-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 866480
N-cyclopentyl-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4898073
3-(2-methoxyphenyl)-5-methyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4912549
[(2-Methoxyphenyl)methyl][1-(4-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-yl]amin e
CID 7205596

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol?
The IUPAC name of (3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol (CID 89315187) is (3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol.
What is the SMILES notation for (3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol?
The canonical SMILES for (3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol is COc1ccccc1-c1cnn2ccc(Nc3ccc(C)c(N4O[C@@H]4O)c3)nc12.
What is the InChIKey of (3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol?
The InChIKey is LMDJEWNFAYOYND-GVNKFJBHSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-13-7-8-14(11-17(13)26-21(27)29-26)23-19-9-10-25-20(24-19)16(12-22-25)15-5-3-4-6-18(15)28-2/h3-12,21,27H,1-2H3,(H,23,24)/t21-,26?/m0/s1.
What are the key properties of (3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol?
(3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol has a molecular weight of 389.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[5-[[3-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]oxaziridin-3-ol is sourced from PubChem (CID 89315187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).