methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one

C21H31F3N6O3 — CID 167681613

IUPACmethane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
SMILESC.C.CO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NCc3ccc(OCC(F)(F)F)nc3)nc2N1C
InChIInChI=1S/C19H23F3N6O3.2CH4/c1-10-14-16(28(3)15(11(2)30-4)17(29)26-14)27-18(25-10)24-8-12-5-6-13(23-7-12)31-9-19(20,21)22;;/h5-7,11,15H,8-9H2,1-4H3,(H,26,29)(H,24,25,27);2*1H4/t11-,15+;;/m1../s1
InChIKeyVPWQQDSKXXSWKK-CFOQQKEYSA-N
MW472.51 g/mol
LogP3.80
Rot. Bonds7

About methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one

methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 167681613) has the molecular formula C21H31F3N6O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Namemethane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID167681613
Molecular FormulaC21H31F3N6O3
Molecular Weight472.51 g/mol
Exact Mass472.24
IUPAC Namemethane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
SMILESC.C.CO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NCc3ccc(OCC(F)(F)F)nc3)nc2N1C
InChIInChI=1S/C19H23F3N6O3.2CH4/c1-10-14-16(28(3)15(11(2)30-4)17(29)26-14)27-18(25-10)24-8-12-5-6-13(23-7-12)31-9-19(20,21)22;;/h5-7,11,15H,8-9H2,1-4H3,(H,26,29)(H,24,25,27);2*1H4/t11-,15+;;/m1../s1
InChIKeyVPWQQDSKXXSWKK-CFOQQKEYSA-N
XLogP3.80
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-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 methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one (CID 167681613) is methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one is C.C.CO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NCc3ccc(OCC(F)(F)F)nc3)nc2N1C.
What is the InChIKey of methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is VPWQQDSKXXSWKK-CFOQQKEYSA-N. The full InChI is InChI=1S/C19H23F3N6O3.2CH4/c1-10-14-16(28(3)15(11(2)30-4)17(29)26-14)27-18(25-10)24-8-12-5-6-13(23-7-12)31-9-19(20,21)22;;/h5-7,11,15H,8-9H2,1-4H3,(H,26,29)(H,24,25,27);2*1H4/t11-,15+;;/m1../s1.
What are the key properties of methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one?
methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 472.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 167681613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).