[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone

C21H19BrFN3O4 — CID 122482652

IUPAC[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)c(Br)c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H19BrFN3O4/c1-10-12-6-7-26(19(12)25-9-24-10)20-18-17(29-21(2,3)30-18)16(28-20)15(27)11-4-5-14(23)13(22)8-11/h4-9,16-18,20H,1-3H3/t16-,17-,18-,20-/m1/s1
InChIKeyCYJQIRXNDTVOJI-SOAMZJECSA-N
MW476.30 g/mol
LogP3.94
Rot. Bonds3

About [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone

[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone (PubChem CID 122482652) has the molecular formula C21H19BrFN3O4 and a molecular weight of 476.30 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone
PubChem CID122482652
Molecular FormulaC21H19BrFN3O4
Molecular Weight476.30 g/mol
Exact Mass475.05
IUPAC Name[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)c(Br)c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H19BrFN3O4/c1-10-12-6-7-26(19(12)25-9-24-10)20-18-17(29-21(2,3)30-18)16(28-20)15(27)11-4-5-14(23)13(22)8-11/h4-9,16-18,20H,1-3H3/t16-,17-,18-,20-/m1/s1
InChIKeyCYJQIRXNDTVOJI-SOAMZJECSA-N
XLogP3.94
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone?
The IUPAC name of [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone (CID 122482652) is [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone.
What is the SMILES notation for [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone?
The canonical SMILES for [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone is Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)c(Br)c2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone?
The InChIKey is CYJQIRXNDTVOJI-SOAMZJECSA-N. The full InChI is InChI=1S/C21H19BrFN3O4/c1-10-12-6-7-26(19(12)25-9-24-10)20-18-17(29-21(2,3)30-18)16(28-20)15(27)11-4-5-14(23)13(22)8-11/h4-9,16-18,20H,1-3H3/t16-,17-,18-,20-/m1/s1.
What are the key properties of [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone?
[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone has a molecular weight of 476.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-bromo-4-fluorophenyl)methanone is sourced from PubChem (CID 122482652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).