5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one

C22H19N7O3 — CID 167516505

IUPAC5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C22H19N7O3/c30-11-18(13-4-2-1-3-5-13)27-19-17(21-29-25-12-32-21)10-24-22(28-19)26-15-6-7-16-14(8-15)9-23-20(16)31/h1-8,10,12,18,30H,9,11H2,(H,23,31)(H2,24,26,27,28)/t18-/m1/s1
InChIKeyAWICBOMMNBWWSQ-GOSISDBHSA-N
MW429.44 g/mol
LogP2.66
Rot. Bonds7

About 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 167516505) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID167516505
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C22H19N7O3/c30-11-18(13-4-2-1-3-5-13)27-19-17(21-29-25-12-32-21)10-24-22(28-19)26-15-6-7-16-14(8-15)9-23-20(16)31/h1-8,10,12,18,30H,9,11H2,(H,23,31)(H2,24,26,27,28)/t18-/m1/s1
InChIKeyAWICBOMMNBWWSQ-GOSISDBHSA-N
XLogP2.66
TPSA138.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one (CID 167516505) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc21.
What is the InChIKey of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is AWICBOMMNBWWSQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19N7O3/c30-11-18(13-4-2-1-3-5-13)27-19-17(21-29-25-12-32-21)10-24-22(28-19)26-15-6-7-16-14(8-15)9-23-20(16)31/h1-8,10,12,18,30H,9,11H2,(H,23,31)(H2,24,26,27,28)/t18-/m1/s1.
What are the key properties of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 429.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 167516505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).