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

C30H33N7O4 — CID 162661951

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
SMILESCN1CCC(c2noc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)n2)CC1
InChIInChI=1S/C30H33N7O4/c1-30(2)23-15-20(9-10-21(23)28(39)40-30)32-29-31-16-22(26(35-29)33-24(17-38)18-7-5-4-6-8-18)27-34-25(36-41-27)19-11-13-37(3)14-12-19/h4-10,15-16,19,24,38H,11-14,17H2,1-3H3,(H2,31,32,33,35)/t24-/m1/s1
InChIKeyXSIMOSPDULMWPL-XMMPIXPASA-N
MW555.64 g/mol
LogP4.63
Rot. Bonds8

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

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 162661951) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
PubChem CID162661951
Molecular FormulaC30H33N7O4
Molecular Weight555.64 g/mol
Exact Mass555.26
IUPAC Name5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
SMILESCN1CCC(c2noc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)n2)CC1
InChIInChI=1S/C30H33N7O4/c1-30(2)23-15-20(9-10-21(23)28(39)40-30)32-29-31-16-22(26(35-29)33-24(17-38)18-7-5-4-6-8-18)27-34-25(36-41-27)19-11-13-37(3)14-12-19/h4-10,15-16,19,24,38H,11-14,17H2,1-3H3,(H2,31,32,33,35)/t24-/m1/s1
InChIKeyXSIMOSPDULMWPL-XMMPIXPASA-N
XLogP4.63
TPSA138.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-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-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 162661951) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.
What is the SMILES notation for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is CN1CCC(c2noc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)n2)CC1.
What is the InChIKey of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
The InChIKey is XSIMOSPDULMWPL-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33N7O4/c1-30(2)23-15-20(9-10-21(23)28(39)40-30)32-29-31-16-22(26(35-29)33-24(17-38)18-7-5-4-6-8-18)27-34-25(36-41-27)19-11-13-37(3)14-12-19/h4-10,15-16,19,24,38H,11-14,17H2,1-3H3,(H2,31,32,33,35)/t24-/m1/s1.
What are the key properties of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 555.64 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 162661951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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