4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine

C18H20F3N7S — CID 155796580

IUPAC4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCn1c(N2CCC(C)(N)CC2)nc2nc(Sc3cccnc3C(F)(F)F)cnc21
InChIInChI=1S/C18H20F3N7S/c1-17(22)5-8-28(9-6-17)16-26-14-15(27(16)2)24-10-12(25-14)29-11-4-3-7-23-13(11)18(19,20)21/h3-4,7,10H,5-6,8-9,22H2,1-2H3
InChIKeyAAEJTXGSNFHIPB-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.25
Rot. Bonds3

About 4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine

4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (PubChem CID 155796580) has the molecular formula C18H20F3N7S and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
PubChem CID155796580
Molecular FormulaC18H20F3N7S
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCn1c(N2CCC(C)(N)CC2)nc2nc(Sc3cccnc3C(F)(F)F)cnc21
InChIInChI=1S/C18H20F3N7S/c1-17(22)5-8-28(9-6-17)16-26-14-15(27(16)2)24-10-12(25-14)29-11-4-3-7-23-13(11)18(19,20)21/h3-4,7,10H,5-6,8-9,22H2,1-2H3
InChIKeyAAEJTXGSNFHIPB-UHFFFAOYSA-N
XLogP3.25
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
N-(2-aminoethyl)-12-methyl-4-(pyridin-2-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093432
N-(2-aminoethyl)-12-methyl-4-(pyridin-3-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093433
N-(2-aminoethyl)-12-methyl-4-(pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093434
N6-(3-Iodobenzyl)-9-Methyl-2-(4-Pyridylthio)adenine
CID 10050552
5-(2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-b]pyridin-6-yl)pyrazin-2-amine
CID 45482752
US10301278, Example 29
CID 118239475
(4S)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118247999
(4R)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118248000
US10301278, Example 30
CID 118248909
N-[4-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-2-pyridinamine
CID 629409
4-methyl-N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-2-pyridinamine
CID 2877601

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The IUPAC name of 4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (CID 155796580) is 4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.
What is the SMILES notation for 4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The canonical SMILES for 4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is Cn1c(N2CCC(C)(N)CC2)nc2nc(Sc3cccnc3C(F)(F)F)cnc21.
What is the InChIKey of 4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The InChIKey is AAEJTXGSNFHIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7S/c1-17(22)5-8-28(9-6-17)16-26-14-15(27(16)2)24-10-12(25-14)29-11-4-3-7-23-13(11)18(19,20)21/h3-4,7,10H,5-6,8-9,22H2,1-2H3.
What are the key properties of 4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine has a molecular weight of 423.47 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 155796580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).