5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline

C23H21ClN4O4 — CID 126637699

About 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline

5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline (PubChem CID 126637699) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline.

Molecular Properties

• Compound Name: 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline
• PubChem CID: 126637699
• Molecular Formula: C23H21ClN4O4
• Molecular Weight: 452.90 g/mol
• Exact Mass: 452.13
• IUPAC Name: 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1cccc3ncccc13)O[C@H]2n1ccc2c(Cl)ncnc21
• InChI: InChI=1S/C23H21ClN4O4/c1-23(2)31-18-17(11-29-16-7-3-6-15-13(16)5-4-9-25-15)30-22(19(18)32-23)28-10-8-14-20(24)26-12-27-21(14)28/h3-10,12,17-19,22H,11H2,1-2H3/t17-,18-,19-,22-/m1/s1
• InChIKey: KGQDWOHWYBLBGK-JPAWQOSXSA-N
• XLogP: 4.13
• TPSA: 80.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.90
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline?

The IUPAC name of 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline (CID 126637699) is 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline.

What is the SMILES notation for 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline?

The canonical SMILES for 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1cccc3ncccc13)O[C@H]2n1ccc2c(Cl)ncnc21.

What is the InChIKey of 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline?

The InChIKey is KGQDWOHWYBLBGK-JPAWQOSXSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-23(2)31-18-17(11-29-16-7-3-6-15-13(16)5-4-9-25-15)30-22(19(18)32-23)28-10-8-14-20(24)26-12-27-21(14)28/h3-10,12,17-19,22H,11H2,1-2H3/t17-,18-,19-,22-/m1/s1.

What are the key properties of 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline?

5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline has a molecular weight of 452.90 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]quinoline is sourced from PubChem (CID 126637699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).