4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile

C21H21N5O4 — CID 122669412

About 4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile

4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile (PubChem CID 122669412) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile
• PubChem CID: 122669412
• Molecular Formula: C21H21N5O4
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.16
• IUPAC Name: 4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)c1ccc(C#N)cc1)O[C@H]2n1ccc2c(N)ncnc21
• InChI: InChI=1S/C21H21N5O4/c1-21(2)29-16-15(14(27)12-5-3-11(9-22)4-6-12)28-20(17(16)30-21)26-8-7-13-18(23)24-10-25-19(13)26/h3-8,10,14-17,20,27H,1-2H3,(H2,23,24,25)/t14?,15-,16-,17-,20-/m1/s1
• InChIKey: MDOVABDZMMQGSA-DBVHFHOUSA-N
• XLogP: 2.04
• TPSA: 128.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile (CID 122669412) is 4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile.

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

The canonical SMILES for 4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)c1ccc(C#N)cc1)O[C@H]2n1ccc2c(N)ncnc21.

What is the InChIKey of 4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile?

The InChIKey is MDOVABDZMMQGSA-DBVHFHOUSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-21(2)29-16-15(14(27)12-5-3-11(9-22)4-6-12)28-20(17(16)30-21)26-8-7-13-18(23)24-10-25-19(13)26/h3-8,10,14-17,20,27H,1-2H3,(H2,23,24,25)/t14?,15-,16-,17-,20-/m1/s1.

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

4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile has a molecular weight of 407.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile is sourced from PubChem (CID 122669412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).