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

C21H22FN3O3 — CID 122482611

IUPAC7-[(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
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H22FN3O3/c1-12-15-8-9-25(19(15)24-11-23-12)20-18-17(27-21(2,3)28-18)16(26-20)10-13-4-6-14(22)7-5-13/h4-9,11,16-18,20H,10H2,1-3H3/t16-,17-,18-,20-/m1/s1
InChIKeyMTXSFUHFEUKCSB-SOAMZJECSA-N
MW383.42 g/mol
LogP3.54
Rot. Bonds3

About 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

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 (PubChem CID 122482611) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID122482611
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name7-[(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
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H22FN3O3/c1-12-15-8-9-25(19(15)24-11-23-12)20-18-17(27-21(2,3)28-18)16(26-20)10-13-4-6-14(22)7-5-13/h4-9,11,16-18,20H,10H2,1-3H3/t16-,17-,18-,20-/m1/s1
InChIKeyMTXSFUHFEUKCSB-SOAMZJECSA-N
XLogP3.54
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncnc2c1ccn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is MTXSFUHFEUKCSB-SOAMZJECSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-12-15-8-9-25(19(15)24-11-23-12)20-18-17(27-21(2,3)28-18)16(26-20)10-13-4-6-14(22)7-5-13/h4-9,11,16-18,20H,10H2,1-3H3/t16-,17-,18-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 383.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122482611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).