(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole

C27H30N6O3S — CID 163415165

About (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole

(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole (PubChem CID 163415165) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole.

Molecular Properties

• Compound Name: (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole
• PubChem CID: 163415165
• Molecular Formula: C27H30N6O3S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.21
• IUPAC Name: (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole
• SMILES: COc1cccc(-c2ccn(-c3cc(N4CC[C@@]5(C)OCC[C@@H]45)nc(OCCc4scnc4C)n3)n2)c1
• InChI: InChI=1S/C27H30N6O3S/c1-18-22(37-17-28-18)8-13-35-26-29-24(32-12-10-27(2)23(32)9-14-36-27)16-25(30-26)33-11-7-21(31-33)19-5-4-6-20(15-19)34-3/h4-7,11,15-17,23H,8-10,12-14H2,1-3H3/t23-,27-/m1/s1
• InChIKey: ADUBPJKDSYHMBI-YIXXDRMTSA-N
• XLogP: 4.48
• TPSA: 87.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole?

The IUPAC name of (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole (CID 163415165) is (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole.

What is the SMILES notation for (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole?

The canonical SMILES for (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole is COc1cccc(-c2ccn(-c3cc(N4CC[C@@]5(C)OCC[C@@H]45)nc(OCCc4scnc4C)n3)n2)c1.

What is the InChIKey of (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole?

The InChIKey is ADUBPJKDSYHMBI-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-18-22(37-17-28-18)8-13-35-26-29-24(32-12-10-27(2)23(32)9-14-36-27)16-25(30-26)33-11-7-21(31-33)19-5-4-6-20(15-19)34-3/h4-7,11,15-17,23H,8-10,12-14H2,1-3H3/t23-,27-/m1/s1.

What are the key properties of (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole?

(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole has a molecular weight of 518.64 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]pyrrole is sourced from PubChem (CID 163415165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).