7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C23H23N5O4 — CID 126637658

About 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 126637658) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 126637658
• Molecular Formula: C23H23N5O4
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.18
• IUPAC Name: 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1cccc3ccncc13)O[C@H]2n1ccc2c(N)ncnc21
• InChI: InChI=1S/C23H23N5O4/c1-23(2)31-18-17(11-29-16-5-3-4-13-6-8-25-10-15(13)16)30-22(19(18)32-23)28-9-7-14-20(24)26-12-27-21(14)28/h3-10,12,17-19,22H,11H2,1-2H3,(H2,24,26,27)/t17-,18-,19-,22-/m1/s1
• InChIKey: BXHHEIBIXFKPKM-JPAWQOSXSA-N
• XLogP: 3.06
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 126637658) is 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1cccc3ccncc13)O[C@H]2n1ccc2c(N)ncnc21.

What is the InChIKey of 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is BXHHEIBIXFKPKM-JPAWQOSXSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-23(2)31-18-17(11-29-16-5-3-4-13-6-8-25-10-15(13)16)30-22(19(18)32-23)28-9-7-14-20(24)26-12-27-21(14)28/h3-10,12,17-19,22H,11H2,1-2H3,(H2,24,26,27)/t17-,18-,19-,22-/m1/s1.

What are the key properties of 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 433.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 126637658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).