(2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol

C29H28N8O4 — CID 172819607

About (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 172819607) has the molecular formula C29H28N8O4 and a molecular weight of 552.60 g/mol. Its IUPAC name is (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 172819607
• Molecular Formula: C29H28N8O4
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.22
• IUPAC Name: (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: COC1OC(C)(C)c2nc(Nc3ncc(-c4nnc(-c5ccccn5)o4)c(N[C@H](CO)c4ccccc4)n3)ccc21
• InChI: InChI=1S/C29H28N8O4/c1-29(2)23-18(27(39-3)41-29)12-13-22(33-23)34-28-31-15-19(25-36-37-26(40-25)20-11-7-8-14-30-20)24(35-28)32-21(16-38)17-9-5-4-6-10-17/h4-15,21,27,38H,16H2,1-3H3,(H2,31,32,33,34,35)/t21-,27?/m1/s1
• InChIKey: UAUPWHYNLZQACK-XJQHNOHDSA-N
• XLogP: 4.78
• TPSA: 153.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol (CID 172819607) is (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol is COC1OC(C)(C)c2nc(Nc3ncc(-c4nnc(-c5ccccn5)o4)c(N[C@H](CO)c4ccccc4)n3)ccc21.

What is the InChIKey of (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

The InChIKey is UAUPWHYNLZQACK-XJQHNOHDSA-N. The full InChI is InChI=1S/C29H28N8O4/c1-29(2)23-18(27(39-3)41-29)12-13-22(33-23)34-28-31-15-19(25-36-37-26(40-25)20-11-7-8-14-30-20)24(35-28)32-21(16-38)17-9-5-4-6-10-17/h4-15,21,27,38H,16H2,1-3H3,(H2,31,32,33,34,35)/t21-,27?/m1/s1.

What are the key properties of (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

(2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 552.60 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 172819607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).