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

C18H21F3N6O3 — CID 171558486

IUPACN-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-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]2CNc1ncccn1
InChIInChI=1S/C18H21F3N6O3/c1-17(2)29-14-10(26-13-8-22-7-12(27-13)18(19,20)21)9-28-11(15(14)30-17)6-25-16-23-4-3-5-24-16/h3-5,7-8,10-11,14-15H,6,9H2,1-2H3,(H,26,27)(H,23,24,25)/t10-,11+,14+,15-/m0/s1
InChIKeyTXRUNCYJSMKZFD-DRABBMOASA-N
MW426.40 g/mol
LogP2.10
Rot. Bonds5

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

N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558486) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558486
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC NameN-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-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]2CNc1ncccn1
InChIInChI=1S/C18H21F3N6O3/c1-17(2)29-14-10(26-13-8-22-7-12(27-13)18(19,20)21)9-28-11(15(14)30-17)6-25-16-23-4-3-5-24-16/h3-5,7-8,10-11,14-15H,6,9H2,1-2H3,(H,26,27)(H,23,24,25)/t10-,11+,14+,15-/m0/s1
InChIKeyTXRUNCYJSMKZFD-DRABBMOASA-N
XLogP2.10
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-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-[(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
Ethane;2-[(1-pyrimidin-2-ylethylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171556759
(2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556834
(2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556842
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(1-pyrimidin-2-ylethylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556948
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
(2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556973
(2R,3R,4R)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 171557141
2-[(1-Pyrimidin-2-ylethylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171557156
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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-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-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 171558486) is N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-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-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-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-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-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]2CNc1ncccn1.
What is the InChIKey of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is TXRUNCYJSMKZFD-DRABBMOASA-N. The full InChI is InChI=1S/C18H21F3N6O3/c1-17(2)29-14-10(26-13-8-22-7-12(27-13)18(19,20)21)9-28-11(15(14)30-17)6-25-16-23-4-3-5-24-16/h3-5,7-8,10-11,14-15H,6,9H2,1-2H3,(H,26,27)(H,23,24,25)/t10-,11+,14+,15-/m0/s1.
What are the key properties of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-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 426.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-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 171558486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).