[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]methanol

C20H27F2N5O4 — CID 130418860

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]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CCC1CO)O[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C20H27F2N5O4/c1-19(2)30-14-13(7-26-9-20(21,22)5-3-11(26)8-28)29-18(15(14)31-19)27-6-4-12-16(23)24-10-25-17(12)27/h4,6,10-11,13-15,18,28H,3,5,7-9H2,1-2H3,(H2,23,24,25)/t11?,13-,14-,15-,18-/m1/s1
InChIKeyWRUJKDUWHNRLCR-LUTUHQDASA-N
MW439.46 g/mol
LogP1.52
Rot. Bonds4

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]methanol

[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]methanol (PubChem CID 130418860) has the molecular formula C20H27F2N5O4 and a molecular weight of 439.46 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]methanol.

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]methanol
PubChem CID130418860
Molecular FormulaC20H27F2N5O4
Molecular Weight439.46 g/mol
Exact Mass439.20
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]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CCC1CO)O[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C20H27F2N5O4/c1-19(2)30-14-13(7-26-9-20(21,22)5-3-11(26)8-28)29-18(15(14)31-19)27-6-4-12-16(23)24-10-25-17(12)27/h4,6,10-11,13-15,18,28H,3,5,7-9H2,1-2H3,(H2,23,24,25)/t11?,13-,14-,15-,18-/m1/s1
InChIKeyWRUJKDUWHNRLCR-LUTUHQDASA-N
XLogP1.52
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]methanol with MolForge

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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]methanol?
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]methanol (CID 130418860) 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]methanol.
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]methanol?
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]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CCC1CO)O[C@H]2n1ccc2c(N)ncnc21.
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]methanol?
The InChIKey is WRUJKDUWHNRLCR-LUTUHQDASA-N. The full InChI is InChI=1S/C20H27F2N5O4/c1-19(2)30-14-13(7-26-9-20(21,22)5-3-11(26)8-28)29-18(15(14)31-19)27-6-4-12-16(23)24-10-25-17(12)27/h4,6,10-11,13-15,18,28H,3,5,7-9H2,1-2H3,(H2,23,24,25)/t11?,13-,14-,15-,18-/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]methanol?
[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]methanol has a molecular weight of 439.46 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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]methanol is sourced from PubChem (CID 130418860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).