2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one

C28H24N8O4 — CID 172731999

About 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one (PubChem CID 172731999) has the molecular formula C28H24N8O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one
• PubChem CID: 172731999
• Molecular Formula: C28H24N8O4
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.19
• IUPAC Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one
• SMILES: CC1(C)OC(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5ccccn5)o4)cn3)nc21
• InChI: InChI=1S/C28H24N8O4/c1-28(2)23-18(26(38)40-28)14-31-27(34-23)33-22-12-20(32-21(15-37)16-8-4-3-5-9-16)17(13-30-22)24-35-36-25(39-24)19-10-6-7-11-29-19/h3-14,21,37H,15H2,1-2H3,(H2,30,31,32,33,34)/t21-/m1/s1
• InChIKey: HXOUMULMTRTLGI-OAQYLSRUSA-N
• XLogP: 4.28
• TPSA: 161.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one?

The IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one (CID 172731999) is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one?

The canonical SMILES for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one is CC1(C)OC(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5ccccn5)o4)cn3)nc21.

What is the InChIKey of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one?

The InChIKey is HXOUMULMTRTLGI-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H24N8O4/c1-28(2)23-18(26(38)40-28)14-31-27(34-23)33-22-12-20(32-21(15-37)16-8-4-3-5-9-16)17(13-30-22)24-35-36-25(39-24)19-10-6-7-11-29-19/h3-14,21,37H,15H2,1-2H3,(H2,30,31,32,33,34)/t21-/m1/s1.

What are the key properties of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one?

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one has a molecular weight of 536.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 172731999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).