(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

C26H26N6O2 — CID 150559678

IUPAC(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
SMILESc1ccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4ccccn4)n3)n2)cc1
InChIInChI=1S/C26H26N6O2/c1-2-6-19(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/h1-9,13,15,18,22-23H,10-12,14,16-17H2/t22-,23-/m1/s1
InChIKeyIJORKQHYSXFHGL-DHIUTWEWSA-N
MW454.53 g/mol
LogP3.71
Rot. Bonds7

About (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

(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 150559678) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (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(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 CID150559678
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name(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
SMILESc1ccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4ccccn4)n3)n2)cc1
InChIInChI=1S/C26H26N6O2/c1-2-6-19(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/h1-9,13,15,18,22-23H,10-12,14,16-17H2/t22-,23-/m1/s1
InChIKeyIJORKQHYSXFHGL-DHIUTWEWSA-N
XLogP3.71
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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 (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 150559678) is (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 (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 (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 c1ccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCc4ccccn4)n3)n2)cc1.
What is the InChIKey of (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 IJORKQHYSXFHGL-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-2-6-19(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/h1-9,13,15,18,22-23H,10-12,14,16-17H2/t22-,23-/m1/s1.
What are the key properties of (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?
(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 454.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 150559678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).