(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)methanamine

C21H22F2N4O3 — CID 122482741

About (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)methanamine

(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)methanamine (PubChem CID 122482741) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is (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)methanamine.

Molecular Properties

• Compound Name: (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)methanamine
• PubChem CID: 122482741
• Molecular Formula: C21H22F2N4O3
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.17
• IUPAC Name: (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)methanamine
• SMILES: Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](N)c2ccc(F)c(F)c2)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C21H22F2N4O3/c1-10-12-6-7-27(19(12)26-9-25-10)20-18-17(29-21(2,3)30-18)16(28-20)15(24)11-4-5-13(22)14(23)8-11/h4-9,15-18,20H,24H2,1-3H3/t15-,16+,17+,18+,20+/m0/s1
• InChIKey: CVVWFJLIMUQFNX-VAVNGKDRSA-N
• XLogP: 3.14
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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)methanamine?

The IUPAC name of (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)methanamine (CID 122482741) is (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)methanamine.

What is the SMILES notation for (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)methanamine?

The canonical SMILES for (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)methanamine is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](N)c2ccc(F)c(F)c2)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of (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)methanamine?

The InChIKey is CVVWFJLIMUQFNX-VAVNGKDRSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-10-12-6-7-27(19(12)26-9-25-10)20-18-17(29-21(2,3)30-18)16(28-20)15(24)11-4-5-13(22)14(23)8-11/h4-9,15-18,20H,24H2,1-3H3/t15-,16+,17+,18+,20+/m0/s1.

What are the key properties of (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)methanamine?

(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)methanamine has a molecular weight of 416.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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)methanamine is sourced from PubChem (CID 122482741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).