[1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol

C21H29F2N5O4 — CID 155122245

IUPAC[1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CCN1CC(F)(F)CCC1CO)O[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C21H29F2N5O4/c1-20(2)31-15-14(5-7-27-10-21(22,23)6-3-12(27)9-29)30-19(16(15)32-20)28-8-4-13-17(24)25-11-26-18(13)28/h4,8,11-12,14-16,19,29H,3,5-7,9-10H2,1-2H3,(H2,24,25,26)/t12?,14-,15-,16-,19-/m1/s1
InChIKeySIWJUMNRPZEUQP-NZYZNCJKSA-N
MW453.49 g/mol
LogP1.91
Rot. Bonds5

About [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol

[1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol (PubChem CID 155122245) has the molecular formula C21H29F2N5O4 and a molecular weight of 453.49 g/mol. Its IUPAC name is [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol
PubChem CID155122245
Molecular FormulaC21H29F2N5O4
Molecular Weight453.49 g/mol
Exact Mass453.22
IUPAC Name[1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CCN1CC(F)(F)CCC1CO)O[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C21H29F2N5O4/c1-20(2)31-15-14(5-7-27-10-21(22,23)6-3-12(27)9-29)30-19(16(15)32-20)28-8-4-13-17(24)25-11-26-18(13)28/h4,8,11-12,14-16,19,29H,3,5-7,9-10H2,1-2H3,(H2,24,25,26)/t12?,14-,15-,16-,19-/m1/s1
InChIKeySIWJUMNRPZEUQP-NZYZNCJKSA-N
XLogP1.91
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol?
The IUPAC name of [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol (CID 155122245) is [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol.
What is the SMILES notation for [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol?
The canonical SMILES for [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CCN1CC(F)(F)CCC1CO)O[C@H]2n1ccc2c(N)ncnc21.
What is the InChIKey of [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol?
The InChIKey is SIWJUMNRPZEUQP-NZYZNCJKSA-N. The full InChI is InChI=1S/C21H29F2N5O4/c1-20(2)31-15-14(5-7-27-10-21(22,23)6-3-12(27)9-29)30-19(16(15)32-20)28-8-4-13-17(24)25-11-26-18(13)28/h4,8,11-12,14-16,19,29H,3,5-7,9-10H2,1-2H3,(H2,24,25,26)/t12?,14-,15-,16-,19-/m1/s1.
What are the key properties of [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol?
[1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol has a molecular weight of 453.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(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]ethyl]-5,5-difluoropiperidin-2-yl]methanol is sourced from PubChem (CID 155122245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).