N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

C22H29F3N6O5 — CID 171557876

About N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557876) has the molecular formula C22H29F3N6O5 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
• PubChem CID: 171557876
• Molecular Formula: C22H29F3N6O5
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCCOCCNc1cnccn1
• InChI: InChI=1S/C22H29F3N6O5/c1-21(2)35-19-14(30-18-11-27-9-16(31-18)22(23,24)25)12-34-15(20(19)36-21)13-33-8-7-32-6-5-29-17-10-26-3-4-28-17/h3-4,9-11,14-15,19-20H,5-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t14-,15+,19+,20-/m0/s1
• InChIKey: MTPORGPAVMHHPJ-BWMZKYQQSA-N
• XLogP: 2.13
• TPSA: 121.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?

The IUPAC name of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 171557876) is N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

What is the SMILES notation for N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?

The canonical SMILES for N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCCOCCNc1cnccn1.

What is the InChIKey of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?

The InChIKey is MTPORGPAVMHHPJ-BWMZKYQQSA-N. The full InChI is InChI=1S/C22H29F3N6O5/c1-21(2)35-19-14(30-18-11-27-9-16(31-18)22(23,24)25)12-34-15(20(19)36-21)13-33-8-7-32-6-5-29-17-10-26-3-4-28-17/h3-4,9-11,14-15,19-20H,5-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t14-,15+,19+,20-/m0/s1.

What are the key properties of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?

N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 514.51 g/mol, XLogP of 2.13, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).