N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine

C17H21F3N4O3 — CID 162544199

IUPACN-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(C[C@H]1O[C@@H](n2ccc3cncnc32)[C@@H]2OC(C)(C)O[C@@H]21)CC(F)(F)F
InChIInChI=1S/C17H21F3N4O3/c1-16(2)26-12-11(7-23(3)8-17(18,19)20)25-15(13(12)27-16)24-5-4-10-6-21-9-22-14(10)24/h4-6,9,11-13,15H,7-8H2,1-3H3/t11-,12-,13-,15-/m1/s1
InChIKeyALIDBMOLVGLJPK-RGCMKSIDSA-N
MW386.37 g/mol
LogP2.34
Rot. Bonds4

About N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine

N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine (PubChem CID 162544199) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound NameN-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine
PubChem CID162544199
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC NameN-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(C[C@H]1O[C@@H](n2ccc3cncnc32)[C@@H]2OC(C)(C)O[C@@H]21)CC(F)(F)F
InChIInChI=1S/C17H21F3N4O3/c1-16(2)26-12-11(7-23(3)8-17(18,19)20)25-15(13(12)27-16)24-5-4-10-6-21-9-22-14(10)24/h4-6,9,11-13,15H,7-8H2,1-3H3/t11-,12-,13-,15-/m1/s1
InChIKeyALIDBMOLVGLJPK-RGCMKSIDSA-N
XLogP2.34
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine (CID 162544199) is N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine is CN(C[C@H]1O[C@@H](n2ccc3cncnc32)[C@@H]2OC(C)(C)O[C@@H]21)CC(F)(F)F.
What is the InChIKey of N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine?
The InChIKey is ALIDBMOLVGLJPK-RGCMKSIDSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-16(2)26-12-11(7-23(3)8-17(18,19)20)25-15(13(12)27-16)24-5-4-10-6-21-9-22-14(10)24/h4-6,9,11-13,15H,7-8H2,1-3H3/t11-,12-,13-,15-/m1/s1.
What are the key properties of N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine?
N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine has a molecular weight of 386.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 162544199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).