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

C22H28F3N7O4 — CID 171557217

IUPACN-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1cnc(N2CCNCC2)cn1
InChIInChI=1S/C22H28F3N7O4/c1-21(2)35-19-13(30-16-8-27-7-15(31-16)22(23,24)25)11-33-14(20(19)36-21)12-34-18-10-28-17(9-29-18)32-5-3-26-4-6-32/h7-10,13-14,19-20,26H,3-6,11-12H2,1-2H3,(H,30,31)/t13-,14+,19+,20-/m0/s1
InChIKeyLDNPVSKBYGQVHW-SMHQJORMSA-N
MW511.51 g/mol
LogP1.47
Rot. Bonds6

About N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-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-piperazin-1-ylpyrazin-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 171557217) has the molecular formula C22H28F3N7O4 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-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 NameN-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557217
Molecular FormulaC22H28F3N7O4
Molecular Weight511.51 g/mol
Exact Mass511.22
IUPAC NameN-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1cnc(N2CCNCC2)cn1
InChIInChI=1S/C22H28F3N7O4/c1-21(2)35-19-13(30-16-8-27-7-15(31-16)22(23,24)25)11-33-14(20(19)36-21)12-34-18-10-28-17(9-29-18)32-5-3-26-4-6-32/h7-10,13-14,19-20,26H,3-6,11-12H2,1-2H3,(H,30,31)/t13-,14+,19+,20-/m0/s1
InChIKeyLDNPVSKBYGQVHW-SMHQJORMSA-N
XLogP1.47
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221642
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221833
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrazin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 170982689
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 170982758
N-[(3aS,4R,7S,7aS)-2,2-dimethyl-4-[(pyrazin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171399999
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyrazin-2-amine
CID 171556630
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556835
N-[(3aR,4R,7S,7aR)-4-[(5-chloropyrazin-2-yl)oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556846
methyl 5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazine-2-carboxylate
CID 171556909
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-4-chloro-1,3,5-triazin-2-amine
CID 171556952
N-[(3aR,4R,7S,7aR)-4-[2-(2-aminoethoxy)ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557101
N-[(3aR,4R,7S,7aR)-4-[2-(2-azidoethoxy)ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557210

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-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-piperazin-1-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 171557217) is N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-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-piperazin-1-ylpyrazin-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-piperazin-1-ylpyrazin-2-yl)oxymethyl]-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]2COc1cnc(N2CCNCC2)cn1.
What is the InChIKey of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-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 LDNPVSKBYGQVHW-SMHQJORMSA-N. The full InChI is InChI=1S/C22H28F3N7O4/c1-21(2)35-19-13(30-16-8-27-7-15(31-16)22(23,24)25)11-33-14(20(19)36-21)12-34-18-10-28-17(9-29-18)32-5-3-26-4-6-32/h7-10,13-14,19-20,26H,3-6,11-12H2,1-2H3,(H,30,31)/t13-,14+,19+,20-/m0/s1.
What are the key properties of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-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-piperazin-1-ylpyrazin-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 511.51 g/mol, XLogP of 1.47, 6 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-[(5-piperazin-1-ylpyrazin-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 171557217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).