(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C21H27F3N8O2 — CID 146194778

IUPAC(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(N(C)c4cnc(C(F)(F)F)cn4)C3)nc2N1C
InChIInChI=1S/C21H27F3N8O2/c1-10-16-18(32(4)17(11(2)34-5)19(33)29-16)30-20(27-10)28-12-6-13(7-12)31(3)15-9-25-14(8-26-15)21(22,23)24/h8-9,11-13,17H,6-7H2,1-5H3,(H,29,33)(H,27,28,30)/t11-,12?,13?,17+/m1/s1
InChIKeyXBKUKXOKBSHVHQ-DNGMVPROSA-N
MW480.50 g/mol
LogP2.46
Rot. Bonds6

About (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one

(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194778) has the molecular formula C21H27F3N8O2 and a molecular weight of 480.50 g/mol. Its IUPAC name is (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194778
Molecular FormulaC21H27F3N8O2
Molecular Weight480.50 g/mol
Exact Mass480.22
IUPAC Name(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(N(C)c4cnc(C(F)(F)F)cn4)C3)nc2N1C
InChIInChI=1S/C21H27F3N8O2/c1-10-16-18(32(4)17(11(2)34-5)19(33)29-16)30-20(27-10)28-12-6-13(7-12)31(3)15-9-25-14(8-26-15)21(22,23)24/h8-9,11-13,17H,6-7H2,1-5H3,(H,29,33)(H,27,28,30)/t11-,12?,13?,17+/m1/s1
InChIKeyXBKUKXOKBSHVHQ-DNGMVPROSA-N
XLogP2.46
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194778) is (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is CO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(N(C)c4cnc(C(F)(F)F)cn4)C3)nc2N1C.
What is the InChIKey of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is XBKUKXOKBSHVHQ-DNGMVPROSA-N. The full InChI is InChI=1S/C21H27F3N8O2/c1-10-16-18(32(4)17(11(2)34-5)19(33)29-16)30-20(27-10)28-12-6-13(7-12)31(3)15-9-25-14(8-26-15)21(22,23)24/h8-9,11-13,17H,6-7H2,1-5H3,(H,29,33)(H,27,28,30)/t11-,12?,13?,17+/m1/s1.
What are the key properties of (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 480.50 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).