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

C22H22FN3O4 — CID 122482831

IUPAC[(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone
SMILESCc1nc(C)c2ccn([C@@H]3O[C@H](C(=O)c4ccc(F)cc4)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C22H22FN3O4/c1-11-15-9-10-26(20(15)25-12(2)24-11)21-19-18(29-22(3,4)30-19)17(28-21)16(27)13-5-7-14(23)8-6-13/h5-10,17-19,21H,1-4H3/t17-,18-,19-,21-/m1/s1
InChIKeyIAHDGJFRTNEXJE-ANTGDGSKSA-N
MW411.43 g/mol
LogP3.49
Rot. Bonds3

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

[(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone (PubChem CID 122482831) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone
PubChem CID122482831
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone
SMILESCc1nc(C)c2ccn([C@@H]3O[C@H](C(=O)c4ccc(F)cc4)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C22H22FN3O4/c1-11-15-9-10-26(20(15)25-12(2)24-11)21-19-18(29-22(3,4)30-19)17(28-21)16(27)13-5-7-14(23)8-6-13/h5-10,17-19,21H,1-4H3/t17-,18-,19-,21-/m1/s1
InChIKeyIAHDGJFRTNEXJE-ANTGDGSKSA-N
XLogP3.49
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10428104, Example 91
CID 122482628
US10428104, Example 94
CID 122482819
4-[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(4-fluoroanilino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde
CID 18660768
7-[(3aR,4R,6R,6aR)-6-[(4-fluorophenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine
CID 122482611
methyl 5-[(R)-[(3aR,4R,6R,6aR)-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]-hydroxymethyl]-2-fluorobenzoate
CID 122482633
[(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
((3aS,4S,6R,6aR)-6-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)(3,4-difluorophenyl)methanone
CID 122482662
[(3aR,4R,6S,6aS)-4-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone
CID 122482663
2-[(S)-[(3aR,4R,6R,6aR)-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]-(3,4-difluorophenyl)methyl]isoindole-1,3-dione
CID 122482668
[7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid
CID 122482687
5-[(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]dioxole-6-carbonyl]-2-fluorobenzonitrile
CID 122482691
[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone
CID 122482707

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone (CID 122482831) is [(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone is Cc1nc(C)c2ccn([C@@H]3O[C@H](C(=O)c4ccc(F)cc4)[C@H]4OC(C)(C)O[C@H]43)c2n1.
What is the InChIKey of [(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone?
The InChIKey is IAHDGJFRTNEXJE-ANTGDGSKSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-11-15-9-10-26(20(15)25-12(2)24-11)21-19-18(29-22(3,4)30-19)17(28-21)16(27)13-5-7-14(23)8-6-13/h5-10,17-19,21H,1-4H3/t17-,18-,19-,21-/m1/s1.
What are the key properties of [(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone?
[(3aR,4R,6S,6aS)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone has a molecular weight of 411.43 g/mol, XLogP of 3.49, 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)-4-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 122482831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).