(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine

C72H78N14O8S2 — CID 160655731

About (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine

(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine (PubChem CID 160655731) has the molecular formula C72H78N14O8S2 and a molecular weight of 1331.64 g/mol. Its IUPAC name is (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine
• PubChem CID: 160655731
• Molecular Formula: C72H78N14O8S2
• Molecular Weight: 1331.64 g/mol
• Exact Mass: 1330.56
• IUPAC Name: (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine
• SMILES: Cc1cccc(-c2csc(-c3cc(N4CCOCC4)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2csc(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCC4CCCO4)n3)n2)c1.c1ccc(-c2cnn(-c3cc(N4CCOCC4)nc(OCCc4ccccn4)n3)c2)cc1
• InChI: InChI=1S/C25H28N4O3S.C24H24N6O2.C23H26N4O3S/c1-16-4-2-5-17(12-16)20-15-33-24(26-20)19-13-23(29-9-7-22-21(29)8-11-31-22)28-25(27-19)32-14-18-6-3-10-30-18;1-2-6-19(7-3-1)20-17-26-30(18-20)23-16-22(29-11-14-31-15-12-29)27-24(28-23)32-13-9-21-8-4-5-10-25-21;1-16-4-2-5-17(12-16)20-15-31-22(24-20)19-13-21(27-7-10-28-11-8-27)26-23(25-19)30-14-18-6-3-9-29-18/h2,4-5,12-13,15,18,21-22H,3,6-11,14H2,1H3;1-8,10,16-18H,9,11-15H2;2,4-5,12-13,15,18H,3,6-11,14H2,1H3/t18?,21-,22-;;/m1../s1
• InChIKey: RLAFBLDLQYPUKW-UZKZOWQRSA-N
• XLogP: 11.65
• TPSA: 217.39 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.64
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine (CID 160655731) is (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine.

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

The canonical SMILES for (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine is Cc1cccc(-c2csc(-c3cc(N4CCOCC4)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2csc(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCC4CCCO4)n3)n2)c1.c1ccc(-c2cnn(-c3cc(N4CCOCC4)nc(OCCc4ccccn4)n3)c2)cc1.

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

The InChIKey is RLAFBLDLQYPUKW-UZKZOWQRSA-N. The full InChI is InChI=1S/C25H28N4O3S.C24H24N6O2.C23H26N4O3S/c1-16-4-2-5-17(12-16)20-15-33-24(26-20)19-13-23(29-9-7-22-21(29)8-11-31-22)28-25(27-19)32-14-18-6-3-10-30-18;1-2-6-19(7-3-1)20-17-26-30(18-20)23-16-22(29-11-14-31-15-12-29)27-24(28-23)32-13-9-21-8-4-5-10-25-21;1-16-4-2-5-17(12-16)20-15-31-22(24-20)19-13-21(27-7-10-28-11-8-27)26-23(25-19)30-14-18-6-3-9-29-18/h2,4-5,12-13,15,18,21-22H,3,6-11,14H2,1H3;1-8,10,16-18H,9,11-15H2;2,4-5,12-13,15,18H,3,6-11,14H2,1H3/t18?,21-,22-;;/m1../s1.

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

(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine has a molecular weight of 1331.64 g/mol, XLogP of 11.65, 19 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 160655731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).