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

C22H25N7O3 — CID 168902968

IUPAC5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
SMILESCN1CCC(c2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N)o2)CC1
InChIInChI=1S/C22H25N7O3/c1-22(2)16-10-13(4-5-14(16)20(30)32-22)25-21-24-11-15(17(23)26-21)19-28-27-18(31-19)12-6-8-29(3)9-7-12/h4-5,10-12H,6-9H2,1-3H3,(H3,23,24,25,26)
InChIKeyRSGUNROBOOYPCA-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.07
Rot. Bonds4

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

5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 168902968) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
PubChem CID168902968
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
SMILESCN1CCC(c2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N)o2)CC1
InChIInChI=1S/C22H25N7O3/c1-22(2)16-10-13(4-5-14(16)20(30)32-22)25-21-24-11-15(17(23)26-21)19-28-27-18(31-19)12-6-8-29(3)9-7-12/h4-5,10-12H,6-9H2,1-3H3,(H3,23,24,25,26)
InChIKeyRSGUNROBOOYPCA-UHFFFAOYSA-N
XLogP3.07
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
The IUPAC name of 5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 168902968) is 5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.
What is the SMILES notation for 5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
The canonical SMILES for 5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is CN1CCC(c2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N)o2)CC1.
What is the InChIKey of 5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
The InChIKey is RSGUNROBOOYPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-22(2)16-10-13(4-5-14(16)20(30)32-22)25-21-24-11-15(17(23)26-21)19-28-27-18(31-19)12-6-8-29(3)9-7-12/h4-5,10-12H,6-9H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?
5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 435.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 168902968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).