7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one

C24H31F3N6O3 — CID 166645244

IUPAC7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one
SMILESCCC(OC)C1C(=O)Nc2c(C)nc(N[C@@H]3CCC[C@@H](Oc4ccc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C24H31F3N6O3/c1-5-17(35-4)20-22(34)31-19-13(2)29-23(32-21(19)33(20)3)30-14-7-6-8-15(11-14)36-16-9-10-18(28-12-16)24(25,26)27/h9-10,12,14-15,17,20H,5-8,11H2,1-4H3,(H,31,34)(H,29,30,32)/t14-,15-,17?,20?/m1/s1
InChIKeyXWCIARQEDSNTJF-LVGGZARRSA-N
MW508.55 g/mol
LogP4.18
Rot. Bonds7

About 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one

7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 166645244) has the molecular formula C24H31F3N6O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one
PubChem CID166645244
Molecular FormulaC24H31F3N6O3
Molecular Weight508.55 g/mol
Exact Mass508.24
IUPAC Name7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one
SMILESCCC(OC)C1C(=O)Nc2c(C)nc(N[C@@H]3CCC[C@@H](Oc4ccc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C24H31F3N6O3/c1-5-17(35-4)20-22(34)31-19-13(2)29-23(32-21(19)33(20)3)30-14-7-6-8-15(11-14)36-16-9-10-18(28-12-16)24(25,26)27/h9-10,12,14-15,17,20H,5-8,11H2,1-4H3,(H,31,34)(H,29,30,32)/t14-,15-,17?,20?/m1/s1
InChIKeyXWCIARQEDSNTJF-LVGGZARRSA-N
XLogP4.18
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one (CID 166645244) is 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one is CCC(OC)C1C(=O)Nc2c(C)nc(N[C@@H]3CCC[C@@H](Oc4ccc(C(F)(F)F)nc4)C3)nc2N1C.
What is the InChIKey of 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is XWCIARQEDSNTJF-LVGGZARRSA-N. The full InChI is InChI=1S/C24H31F3N6O3/c1-5-17(35-4)20-22(34)31-19-13(2)29-23(32-21(19)33(20)3)30-14-7-6-8-15(11-14)36-16-9-10-18(28-12-16)24(25,26)27/h9-10,12,14-15,17,20H,5-8,11H2,1-4H3,(H,31,34)(H,29,30,32)/t14-,15-,17?,20?/m1/s1.
What are the key properties of 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one?
7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 508.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methoxypropyl)-4,8-dimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 166645244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).