[(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)methanol

C21H21F2N3O4 — CID 122482629

IUPAC[(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)methanol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(F)c(F)c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H21F2N3O4/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)11-4-5-13(22)14(23)8-11/h4-9,15-18,20,27H,1-3H3/t15?,16-,17-,18-,20-/m1/s1
InChIKeyVTFIGJLDABKDNM-SCWSVTQASA-N
MW417.41 g/mol
LogP3.17
Rot. Bonds3

About [(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)methanol

[(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)methanol (PubChem CID 122482629) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is [(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)methanol.

Molecular Properties

Compound Name[(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)methanol
PubChem CID122482629
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name[(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)methanol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(F)c(F)c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H21F2N3O4/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)11-4-5-13(22)14(23)8-11/h4-9,15-18,20,27H,1-3H3/t15?,16-,17-,18-,20-/m1/s1
InChIKeyVTFIGJLDABKDNM-SCWSVTQASA-N
XLogP3.17
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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)methanol?
The IUPAC name of [(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)methanol (CID 122482629) is [(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)methanol.
What is the SMILES notation for [(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)methanol?
The canonical SMILES for [(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)methanol is Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(F)c(F)c2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(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)methanol?
The InChIKey is VTFIGJLDABKDNM-SCWSVTQASA-N. The full InChI is InChI=1S/C21H21F2N3O4/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)11-4-5-13(22)14(23)8-11/h4-9,15-18,20,27H,1-3H3/t15?,16-,17-,18-,20-/m1/s1.
What are the key properties of [(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)methanol?
[(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)methanol has a molecular weight of 417.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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)methanol is sourced from PubChem (CID 122482629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).