(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

C26H28N6O3S — CID 150994746

IUPAC(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
SMILESCOc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4scnc4C)n3)n2)c1
InChIInChI=1S/C26H28N6O3S/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/h3-6,11,14-16,21-22H,7-10,12-13H2,1-2H3/t21-,22-/m1/s1
InChIKeyLSVYQCHYHRHVHT-FGZHOGPDSA-N
MW504.62 g/mol
LogP4.09
Rot. Bonds8

About (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-(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 (PubChem CID 150994746) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 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]-2,3,3a,5,6,6a-hexahydrofuro[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]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole
PubChem CID150994746
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
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]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole
SMILESCOc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4scnc4C)n3)n2)c1
InChIInChI=1S/C26H28N6O3S/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/h3-6,11,14-16,21-22H,7-10,12-13H2,1-2H3/t21-,22-/m1/s1
InChIKeyLSVYQCHYHRHVHT-FGZHOGPDSA-N
XLogP4.09
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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]-2,3,3a,5,6,6a-hexahydrofuro[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]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole (CID 150994746) is (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.
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]-2,3,3a,5,6,6a-hexahydrofuro[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]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole is COc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)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]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole?
The InChIKey is LSVYQCHYHRHVHT-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H28N6O3S/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/h3-6,11,14-16,21-22H,7-10,12-13H2,1-2H3/t21-,22-/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]-2,3,3a,5,6,6a-hexahydrofuro[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]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole has a molecular weight of 504.62 g/mol, XLogP of 4.09, 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]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole is sourced from PubChem (CID 150994746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).