4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane

C21H27F3N6O3 — CID 153355771

IUPAC4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane
SMILESCC.Cc1nc(NC2CC(Oc3ccc(OCC(F)(F)F)nc3)C2)nc2c1NC(=O)CN2C
InChIInChI=1S/C19H21F3N6O3.C2H6/c1-10-16-17(28(2)8-14(29)26-16)27-18(24-10)25-11-5-13(6-11)31-12-3-4-15(23-7-12)30-9-19(20,21)22;1-2/h3-4,7,11,13H,5-6,8-9H2,1-2H3,(H,26,29)(H,24,25,27);1-2H3
InChIKeyHIRFNTRVJLAJNS-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.56
Rot. Bonds6

About 4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane

4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane (PubChem CID 153355771) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane.

Molecular Properties

Compound Name4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane
PubChem CID153355771
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC Name4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane
SMILESCC.Cc1nc(NC2CC(Oc3ccc(OCC(F)(F)F)nc3)C2)nc2c1NC(=O)CN2C
InChIInChI=1S/C19H21F3N6O3.C2H6/c1-10-16-17(28(2)8-14(29)26-16)27-18(24-10)25-11-5-13(6-11)31-12-3-4-15(23-7-12)30-9-19(20,21)22;1-2/h3-4,7,11,13H,5-6,8-9H2,1-2H3,(H,26,29)(H,24,25,27);1-2H3
InChIKeyHIRFNTRVJLAJNS-UHFFFAOYSA-N
XLogP3.56
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Leniolisib
CID 57495353
4-(6-amino-5-((ethoxyimino)methyl)pyrimidin-4-yl)-N-(6-cyclobutoxypyridin-3-yl)piperazine-1-carboxamide
CID 12004374
4-(2-{4-[(2,3-Dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-6-methoxypyrido[2,3-b]pyrazin-3(4H)-one
CID 24866867
8-[2-[4-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one
CID 25024304
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(6-cyclobutoxypyridin-3-yl)piperazine-1-carboxamide
CID 44433462
8-[2-[4-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypyrido[2,3-d]pyrimidin-7-one
CID 56834577
1-{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yloxy]-pyrrolidin-1-yl}-propan-1-one
CID 57495287
N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118049974
8-(4-fluorophenyl)-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118049998
8-(3,5-difluorophenyl)-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050047
8-(2,4-difluorophenyl)-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050100
N-[1-(2-methoxypyridin-4-yl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050174

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane?
The IUPAC name of 4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane (CID 153355771) is 4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane.
What is the SMILES notation for 4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane?
The canonical SMILES for 4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane is CC.Cc1nc(NC2CC(Oc3ccc(OCC(F)(F)F)nc3)C2)nc2c1NC(=O)CN2C.
What is the InChIKey of 4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane?
The InChIKey is HIRFNTRVJLAJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3.C2H6/c1-10-16-17(28(2)8-14(29)26-16)27-18(24-10)25-11-5-13(6-11)31-12-3-4-15(23-7-12)30-9-19(20,21)22;1-2/h3-4,7,11,13H,5-6,8-9H2,1-2H3,(H,26,29)(H,24,25,27);1-2H3.
What are the key properties of 4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane?
4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane has a molecular weight of 468.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane is sourced from PubChem (CID 153355771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).