(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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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).