2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione

C28H22ClFN4O5 — CID 122482829

IUPAC2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3cncnc31)O[C@@H]2[C@@H](c1ccc(Cl)c(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H22ClFN4O5/c1-28(2)38-22-21(37-27(23(22)39-28)33-10-9-15-12-31-13-32-24(15)33)20(14-7-8-18(29)19(30)11-14)34-25(35)16-5-3-4-6-17(16)26(34)36/h3-13,20-23,27H,1-2H3/t20-,21-,22-,23-,27-/m1/s1
InChIKeyMMMDMXQAZXQRND-YABPFRPZSA-N
MW548.96 g/mol
LogP4.68
Rot. Bonds4

About 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione

2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione (PubChem CID 122482829) has the molecular formula C28H22ClFN4O5 and a molecular weight of 548.96 g/mol. Its IUPAC name is 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione
PubChem CID122482829
Molecular FormulaC28H22ClFN4O5
Molecular Weight548.96 g/mol
Exact Mass548.13
IUPAC Name2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3cncnc31)O[C@@H]2[C@@H](c1ccc(Cl)c(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H22ClFN4O5/c1-28(2)38-22-21(37-27(23(22)39-28)33-10-9-15-12-31-13-32-24(15)33)20(14-7-8-18(29)19(30)11-14)34-25(35)16-5-3-4-6-17(16)26(34)36/h3-13,20-23,27H,1-2H3/t20-,21-,22-,23-,27-/m1/s1
InChIKeyMMMDMXQAZXQRND-YABPFRPZSA-N
XLogP4.68
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.96
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione 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 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione (CID 122482829) is 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3cncnc31)O[C@@H]2[C@@H](c1ccc(Cl)c(F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione?
The InChIKey is MMMDMXQAZXQRND-YABPFRPZSA-N. The full InChI is InChI=1S/C28H22ClFN4O5/c1-28(2)38-22-21(37-27(23(22)39-28)33-10-9-15-12-31-13-32-24(15)33)20(14-7-8-18(29)19(30)11-14)34-25(35)16-5-3-4-6-17(16)26(34)36/h3-13,20-23,27H,1-2H3/t20-,21-,22-,23-,27-/m1/s1.
What are the key properties of 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione?
2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione has a molecular weight of 548.96 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(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]-(4-chloro-3-fluorophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 122482829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).