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

C30H29N7O4 — CID 172755484

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

(2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol (PubChem CID 172755484) has the molecular formula C30H29N7O4 and a molecular weight of 551.61 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-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]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-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 172755484
• Molecular Formula: C30H29N7O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.23
• IUPAC Name: (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol
• SMILES: COC1OC(C)(C)c2nc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5cccnc5)o4)cn3)ccc21
• InChI: InChI=1S/C30H29N7O4/c1-30(2)26-20(29(39-3)41-30)11-12-24(35-26)34-25-14-22(33-23(17-38)18-8-5-4-6-9-18)21(16-32-25)28-37-36-27(40-28)19-10-7-13-31-15-19/h4-16,23,29,38H,17H2,1-3H3,(H2,32,33,34,35)/t23-,29?/m1/s1
• InChIKey: KYPVDSIUHOULEA-WIZGVZBGSA-N
• XLogP: 5.39
• TPSA: 140.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]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-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol (CID 172755484) is (2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]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-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]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-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol is COC1OC(C)(C)c2nc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5cccnc5)o4)cn3)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-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol?

The InChIKey is KYPVDSIUHOULEA-WIZGVZBGSA-N. The full InChI is InChI=1S/C30H29N7O4/c1-30(2)26-20(29(39-3)41-30)11-12-24(35-26)34-25-14-22(33-23(17-38)18-8-5-4-6-9-18)21(16-32-25)28-37-36-27(40-28)19-10-7-13-31-15-19/h4-16,23,29,38H,17H2,1-3H3,(H2,32,33,34,35)/t23-,29?/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-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol?

(2S)-2-[[2-[(5-methoxy-7,7-dimethyl-5H-furo[3,4-b]pyridin-2-yl)amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol has a molecular weight of 551.61 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-3-yl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 172755484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).