[1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol

C22H31F2N5O5 — CID 156542772

IUPAC[1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol
SMILESCCOC(O)C1CCC(F)(F)CN1C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H31F2N5O5/c1-4-31-20(30)13-5-7-22(23,24)10-28(13)9-14-15-16(34-21(2,3)33-15)19(32-14)29-8-6-12-17(25)26-11-27-18(12)29/h6,8,11,13-16,19-20,30H,4-5,7,9-10H2,1-3H3,(H2,25,26,27)/t13?,14-,15-,16-,19-,20?/m1/s1
InChIKeySNCNOLYGFXKXSN-UUMXHZSTSA-N
MW483.52 g/mol
LogP1.89
Rot. Bonds6

About [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol

[1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol (PubChem CID 156542772) has the molecular formula C22H31F2N5O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol.

Molecular Properties

Compound Name[1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol
PubChem CID156542772
Molecular FormulaC22H31F2N5O5
Molecular Weight483.52 g/mol
Exact Mass483.23
IUPAC Name[1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol
SMILESCCOC(O)C1CCC(F)(F)CN1C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H31F2N5O5/c1-4-31-20(30)13-5-7-22(23,24)10-28(13)9-14-15-16(34-21(2,3)33-15)19(32-14)29-8-6-12-17(25)26-11-27-18(12)29/h6,8,11,13-16,19-20,30H,4-5,7,9-10H2,1-3H3,(H2,25,26,27)/t13?,14-,15-,16-,19-,20?/m1/s1
InChIKeySNCNOLYGFXKXSN-UUMXHZSTSA-N
XLogP1.89
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol?
The IUPAC name of [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol (CID 156542772) is [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol.
What is the SMILES notation for [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol?
The canonical SMILES for [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol is CCOC(O)C1CCC(F)(F)CN1C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol?
The InChIKey is SNCNOLYGFXKXSN-UUMXHZSTSA-N. The full InChI is InChI=1S/C22H31F2N5O5/c1-4-31-20(30)13-5-7-22(23,24)10-28(13)9-14-15-16(34-21(2,3)33-15)19(32-14)29-8-6-12-17(25)26-11-27-18(12)29/h6,8,11,13-16,19-20,30H,4-5,7,9-10H2,1-3H3,(H2,25,26,27)/t13?,14-,15-,16-,19-,20?/m1/s1.
What are the key properties of [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol?
[1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol has a molecular weight of 483.52 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol is sourced from PubChem (CID 156542772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).