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

C23H30F3N7O4 — CID 177015507

About N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-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-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015507) has the molecular formula C23H30F3N7O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-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-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
• PubChem CID: 177015507
• Molecular Formula: C23H30F3N7O4
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
• SMILES: CN1CCN(c2cnc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)cn2)CC1
• InChI: InChI=1S/C23H30F3N7O4/c1-22(2)36-20-14(30-17-9-27-8-16(31-17)23(24,25)26)12-34-15(21(20)37-22)13-35-19-11-28-18(10-29-19)33-6-4-32(3)5-7-33/h8-11,14-15,20-21H,4-7,12-13H2,1-3H3,(H,30,31)/t14-,15+,20+,21-/m0/s1
• InChIKey: NOYGLUULQWAVNS-RSMHBEIYSA-N
• XLogP: 1.82
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-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-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 177015507) is N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-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-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-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-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is CN1CCN(c2cnc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)cn2)CC1.

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

The InChIKey is NOYGLUULQWAVNS-RSMHBEIYSA-N. The full InChI is InChI=1S/C23H30F3N7O4/c1-22(2)36-20-14(30-17-9-27-8-16(31-17)23(24,25)26)12-34-15(21(20)37-22)13-35-19-11-28-18(10-29-19)33-6-4-32(3)5-7-33/h8-11,14-15,20-21H,4-7,12-13H2,1-3H3,(H,30,31)/t14-,15+,20+,21-/m0/s1.

What are the key properties of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-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-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-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 525.53 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 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-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-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 177015507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).