[2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate

C24H27FN4O5 — CID 138521124

IUPAC[2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(F)ccc1O[C@H]1C[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C24H27FN4O5/c1-13-16-7-8-29(22(16)28-12-27-13)17-10-19(21-20(17)33-24(2,3)34-21)32-18-6-5-15(25)9-14(18)11-31-23(30)26-4/h5-9,12,17,19-21H,10-11H2,1-4H3,(H,26,30)/t17-,19+,20+,21-/m1/s1
InChIKeyNKMGPADNUKXEHS-BVOGOJNSSA-N
MW470.50 g/mol
LogP3.65
Rot. Bonds5

About [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate

[2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate (PubChem CID 138521124) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate
PubChem CID138521124
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name[2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(F)ccc1O[C@H]1C[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C24H27FN4O5/c1-13-16-7-8-29(22(16)28-12-27-13)17-10-19(21-20(17)33-24(2,3)34-21)32-18-6-5-15(25)9-14(18)11-31-23(30)26-4/h5-9,12,17,19-21H,10-11H2,1-4H3,(H,26,30)/t17-,19+,20+,21-/m1/s1
InChIKeyNKMGPADNUKXEHS-BVOGOJNSSA-N
XLogP3.65
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate?
The IUPAC name of [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate (CID 138521124) is [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate.
What is the SMILES notation for [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate?
The canonical SMILES for [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate is CNC(=O)OCc1cc(F)ccc1O[C@H]1C[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate?
The InChIKey is NKMGPADNUKXEHS-BVOGOJNSSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-13-16-7-8-29(22(16)28-12-27-13)17-10-19(21-20(17)33-24(2,3)34-21)32-18-6-5-15(25)9-14(18)11-31-23(30)26-4/h5-9,12,17,19-21H,10-11H2,1-4H3,(H,26,30)/t17-,19+,20+,21-/m1/s1.
What are the key properties of [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate?
[2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate has a molecular weight of 470.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate is sourced from PubChem (CID 138521124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).