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

C21H27F3N8O2 — CID 146193967

IUPAC(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCOC(C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(CNc4cnc(C(F)(F)F)cn4)C3)nc2N1C
InChIInChI=1S/C21H27F3N8O2/c1-10-16-18(32(3)17(11(2)34-4)19(33)30-16)31-20(28-10)29-13-5-12(6-13)7-26-15-9-25-14(8-27-15)21(22,23)24/h8-9,11-13,17H,5-7H2,1-4H3,(H,26,27)(H,30,33)(H,28,29,31)/t11?,12?,13?,17-/m0/s1
InChIKeySKHOULLNKLZHDH-TWQBPCFXSA-N
MW480.50 g/mol
LogP2.69
Rot. Bonds7

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

(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146193967) has the molecular formula C21H27F3N8O2 and a molecular weight of 480.50 g/mol. Its IUPAC name is (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146193967
Molecular FormulaC21H27F3N8O2
Molecular Weight480.50 g/mol
Exact Mass480.22
IUPAC Name(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCOC(C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(CNc4cnc(C(F)(F)F)cn4)C3)nc2N1C
InChIInChI=1S/C21H27F3N8O2/c1-10-16-18(32(3)17(11(2)34-4)19(33)30-16)31-20(28-10)29-13-5-12(6-13)7-26-15-9-25-14(8-27-15)21(22,23)24/h8-9,11-13,17H,5-7H2,1-4H3,(H,26,27)(H,30,33)(H,28,29,31)/t11?,12?,13?,17-/m0/s1
InChIKeySKHOULLNKLZHDH-TWQBPCFXSA-N
XLogP2.69
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146193967) is (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is COC(C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(CNc4cnc(C(F)(F)F)cn4)C3)nc2N1C.
What is the InChIKey of (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is SKHOULLNKLZHDH-TWQBPCFXSA-N. The full InChI is InChI=1S/C21H27F3N8O2/c1-10-16-18(32(3)17(11(2)34-4)19(33)30-16)31-20(28-10)29-13-5-12(6-13)7-26-15-9-25-14(8-27-15)21(22,23)24/h8-9,11-13,17H,5-7H2,1-4H3,(H,26,27)(H,30,33)(H,28,29,31)/t11?,12?,13?,17-/m0/s1.
What are the key properties of (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 480.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146193967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).