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

C17H19ClF3N7O3 — CID 171556952

IUPACN-[[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNc1ncnc(Cl)n1
InChIInChI=1S/C17H19ClF3N7O3/c1-16(2)30-12-8(26-11-5-22-4-10(27-11)17(19,20)21)6-29-9(13(12)31-16)3-23-15-25-7-24-14(18)28-15/h4-5,7-9,12-13H,3,6H2,1-2H3,(H,26,27)(H,23,24,25,28)/t8-,9+,12+,13-/m0/s1
InChIKeyWIPLOILXOMRVSP-ZFWZSOMGSA-N
MW461.83 g/mol
LogP2.15
Rot. Bonds5

About 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

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 (PubChem CID 171556952) has the molecular formula C17H19ClF3N7O3 and a molecular weight of 461.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171556952
Molecular FormulaC17H19ClF3N7O3
Molecular Weight461.83 g/mol
Exact Mass461.12
IUPAC NameN-[[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNc1ncnc(Cl)n1
InChIInChI=1S/C17H19ClF3N7O3/c1-16(2)30-12-8(26-11-5-22-4-10(27-11)17(19,20)21)6-29-9(13(12)31-16)3-23-15-25-7-24-14(18)28-15/h4-5,7-9,12-13H,3,6H2,1-2H3,(H,26,27)(H,23,24,25,28)/t8-,9+,12+,13-/m0/s1
InChIKeyWIPLOILXOMRVSP-ZFWZSOMGSA-N
XLogP2.15
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.83
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

tert-butyl 2-[[(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]methylamino]acetate
CID 171557354
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]quinazoline-6-carboxamide
CID 171557729
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]-3-[3-[3-[[(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]methylamino]-3-oxopropoxy]-2-aminopropoxy]propanamide
CID 171556693
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
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]-3-fluorobenzamide
CID 171557204
ethyl 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]pyrimidine-5-carboxylate
CID 171558154
(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556914
benzyl 3-[6-[[(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]pyridazin-3-yl]azetidine-1-carboxylate
CID 171556735
(3R,4R,5S)-2-propyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171771253
2-(aminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540878
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 170982671
6-azido-N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
CID 170982681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNc1ncnc(Cl)n1.
What is the InChIKey of 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?
The InChIKey is WIPLOILXOMRVSP-ZFWZSOMGSA-N. The full InChI is InChI=1S/C17H19ClF3N7O3/c1-16(2)30-12-8(26-11-5-22-4-10(27-11)17(19,20)21)6-29-9(13(12)31-16)3-23-15-25-7-24-14(18)28-15/h4-5,7-9,12-13H,3,6H2,1-2H3,(H,26,27)(H,23,24,25,28)/t8-,9+,12+,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.83 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171556952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).