2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole

C74H79N17O9S — CID 158630737

About 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole

2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole (PubChem CID 158630737) has the molecular formula C74H79N17O9S and a molecular weight of 1382.62 g/mol. Its IUPAC name is 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole.

Molecular Properties

• Compound Name: 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole
• PubChem CID: 158630737
• Molecular Formula: C74H79N17O9S
• Molecular Weight: 1382.62 g/mol
• Exact Mass: 1381.60
• IUPAC Name: 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole
• SMILES: COc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCO)n3)n2)c1.COc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4scnc4C)n3)n2)c1.c1ccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4ccccn4)n3)n2)cc1
• InChI: InChI=1S/C26H28N6O3S.C26H26N6O2.C22H25N5O4/c1-17-23(36-16-27-17)9-13-35-26-28-24(31-10-7-22-21(31)8-12-34-22)15-25(29-26)32-11-6-20(30-32)18-4-3-5-19(14-18)33-2;1-2-6-19(7-3-1)21-9-15-32(30-21)25-18-24(31-14-10-23-22(31)12-17-33-23)28-26(29-25)34-16-11-20-8-4-5-13-27-20;1-29-16-4-2-3-15(13-16)17-5-9-27(25-17)21-14-20(23-22(24-21)31-12-10-28)26-8-6-19-18(26)7-11-30-19/h3-6,11,14-16,21-22H,7-10,12-13H2,1-2H3;1-9,13,15,18,22-23H,10-12,14,16-17H2;2-5,9,13-14,18-19,28H,6-8,10-12H2,1H3/t21-,22-;22-,23-;18-,19-/m111/s1
• InChIKey: HZDVQUUNOLLJAO-PXBZQKCUSA-N
• XLogP: 9.88
• TPSA: 260.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.62
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole?

The IUPAC name of 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole (CID 158630737) is 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole.

What is the SMILES notation for 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole?

The canonical SMILES for 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole is COc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCO)n3)n2)c1.COc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4scnc4C)n3)n2)c1.c1ccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4ccccn4)n3)n2)cc1.

What is the InChIKey of 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole?

The InChIKey is HZDVQUUNOLLJAO-PXBZQKCUSA-N. The full InChI is InChI=1S/C26H28N6O3S.C26H26N6O2.C22H25N5O4/c1-17-23(36-16-27-17)9-13-35-26-28-24(31-10-7-22-21(31)8-12-34-22)15-25(29-26)32-11-6-20(30-32)18-4-3-5-19(14-18)33-2;1-2-6-19(7-3-1)21-9-15-32(30-21)25-18-24(31-14-10-23-22(31)12-17-33-23)28-26(29-25)34-16-11-20-8-4-5-13-27-20;1-29-16-4-2-3-15(13-16)17-5-9-27(25-17)21-14-20(23-22(24-21)31-12-10-28)26-8-6-19-18(26)7-11-30-19/h3-6,11,14-16,21-22H,7-10,12-13H2,1-2H3;1-9,13,15,18,22-23H,10-12,14,16-17H2;2-5,9,13-14,18-19,28H,6-8,10-12H2,1H3/t21-,22-;22-,23-;18-,19-/m111/s1.

What are the key properties of 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole?

2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole has a molecular weight of 1382.62 g/mol, XLogP of 9.88, 22 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxyethanol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;(3aR,6aR)-4-[6-(3-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole is sourced from PubChem (CID 158630737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).