(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine

C72H80N14O10S — CID 160840331

About (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine

(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine (PubChem CID 160840331) has the molecular formula C72H80N14O10S and a molecular weight of 1333.59 g/mol. Its IUPAC name is (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine.

Molecular Properties

• Compound Name: (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine
• PubChem CID: 160840331
• Molecular Formula: C72H80N14O10S
• Molecular Weight: 1333.59 g/mol
• Exact Mass: 1332.59
• IUPAC Name: (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine
• SMILES: COCCS(=O)c1cc(-n2ccc(-c3cccc(C)c3)n2)nc(OCC2CCCO2)n1.COc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4ccccn4)n3)n2)c1.Cc1cccc(-c2ccn(-c3cc(C4CCOC4)nc(OCC4CCCO4)n3)n2)c1
• InChI: InChI=1S/C27H28N6O3.C23H26N4O3.C22H26N4O4S/c1-34-21-7-4-5-19(17-21)22-8-14-33(31-22)26-18-25(32-13-9-24-23(32)11-16-35-24)29-27(30-26)36-15-10-20-6-2-3-12-28-20;1-16-4-2-5-17(12-16)20-7-9-27(26-20)22-13-21(18-8-11-28-14-18)24-23(25-22)30-15-19-6-3-10-29-19;1-16-5-3-6-17(13-16)19-8-9-26(25-19)20-14-21(31(27)12-11-28-2)24-22(23-20)30-15-18-7-4-10-29-18/h2-8,12,14,17-18,23-24H,9-11,13,15-16H2,1H3;2,4-5,7,9,12-13,18-19H,3,6,8,10-11,14-15H2,1H3;3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1-2H3/t23-,24-;;/m1../s1
• InChIKey: SHYGFNMAVAMQEQ-NILKIKDOSA-N
• XLogP: 10.37
• TPSA: 247.07 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.59
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine?

The IUPAC name of (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine (CID 160840331) is (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine.

What is the SMILES notation for (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine?

The canonical SMILES for (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine is COCCS(=O)c1cc(-n2ccc(-c3cccc(C)c3)n2)nc(OCC2CCCO2)n1.COc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4ccccn4)n3)n2)c1.Cc1cccc(-c2ccn(-c3cc(C4CCOC4)nc(OCC4CCCO4)n3)n2)c1.

What is the InChIKey of (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine?

The InChIKey is SHYGFNMAVAMQEQ-NILKIKDOSA-N. The full InChI is InChI=1S/C27H28N6O3.C23H26N4O3.C22H26N4O4S/c1-34-21-7-4-5-19(17-21)22-8-14-33(31-22)26-18-25(32-13-9-24-23(32)11-16-35-24)29-27(30-26)36-15-10-20-6-2-3-12-28-20;1-16-4-2-5-17(12-16)20-7-9-27(26-20)22-13-21(18-8-11-28-14-18)24-23(25-22)30-15-19-6-3-10-29-19;1-16-5-3-6-17(13-16)19-8-9-26(25-19)20-14-21(31(27)12-11-28-2)24-22(23-20)30-15-18-7-4-10-29-18/h2-8,12,14,17-18,23-24H,9-11,13,15-16H2,1H3;2,4-5,7,9,12-13,18-19H,3,6,8,10-11,14-15H2,1H3;3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1-2H3/t23-,24-;;/m1../s1.

What are the key properties of (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine?

(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine has a molecular weight of 1333.59 g/mol, XLogP of 10.37, 23 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine is sourced from PubChem (CID 160840331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).