N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine

C21H31F3N6O3 — CID 171557162

IUPACN-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine
SMILESC=N/C=C\C=N\CC(C)NCC1OCCC2OC(C)(C)OC12.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C16H27N3O3.C5H4F3N3/c1-12(10-18-8-5-7-17-4)19-11-14-15-13(6-9-20-14)21-16(2,3)22-15;6-5(7,8)3-1-10-2-4(9)11-3/h5,7-8,12-15,19H,4,6,9-11H2,1-3H3;1-2H,(H2,9,11)/b7-5-,18-8+;
InChIKeyPURYIECEDHQQOW-BOOQKLLTSA-N
MW472.51 g/mol
LogP2.64
Rot. Bonds7

About N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine

N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557162) has the molecular formula C21H31F3N6O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557162
Molecular FormulaC21H31F3N6O3
Molecular Weight472.51 g/mol
Exact Mass472.24
IUPAC NameN-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine
SMILESC=N/C=C\C=N\CC(C)NCC1OCCC2OC(C)(C)OC12.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C16H27N3O3.C5H4F3N3/c1-12(10-18-8-5-7-17-4)19-11-14-15-13(6-9-20-14)21-16(2,3)22-15;6-5(7,8)3-1-10-2-4(9)11-3/h5,7-8,12-15,19H,4,6,9-11H2,1-3H3;1-2H,(H2,9,11)/b7-5-,18-8+;
InChIKeyPURYIECEDHQQOW-BOOQKLLTSA-N
XLogP2.64
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221591
cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide
CID 167221592
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
((3aR,4R,7S,7aR)-2,2-dimethyl-7-((6-(trifluoromethyl)pyrazin-2-yl)amino)tetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol
CID 167221666
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-chloroethoxy)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 167221729
2-[2-[2-[2-[[(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]ethoxy]ethoxy]ethoxy]ethanol
CID 167221731
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-(methylaminomethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222143
[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 167491141
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-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 170982719
tert-butyl 4-[[(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]methylcarbamoyl]piperazine-1-carboxylate
CID 170982735

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine (CID 171557162) is N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine is C=N/C=C\C=N\CC(C)NCC1OCCC2OC(C)(C)OC12.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is PURYIECEDHQQOW-BOOQKLLTSA-N. The full InChI is InChI=1S/C16H27N3O3.C5H4F3N3/c1-12(10-18-8-5-7-17-4)19-11-14-15-13(6-9-20-14)21-16(2,3)22-15;6-5(7,8)3-1-10-2-4(9)11-3/h5,7-8,12-15,19H,4,6,9-11H2,1-3H3;1-2H,(H2,9,11)/b7-5-,18-8+;.
What are the key properties of N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine?
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 472.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).