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

C20H25F3N8O2 — CID 146194188

IUPAC(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCOC(C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(Nc4cnc(C(F)(F)F)cn4)C3)nc2N1C
InChIInChI=1S/C20H25F3N8O2/c1-9-15-17(31(3)16(10(2)33-4)18(32)29-15)30-19(26-9)28-12-5-11(6-12)27-14-8-24-13(7-25-14)20(21,22)23/h7-8,10-12,16H,5-6H2,1-4H3,(H,25,27)(H,29,32)(H,26,28,30)/t10?,11?,12?,16-/m0/s1
InChIKeyBLOAABCEYIPNFO-JPXVRXATSA-N
MW466.47 g/mol
LogP2.44
Rot. Bonds6

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

(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194188) has the molecular formula C20H25F3N8O2 and a molecular weight of 466.47 g/mol. Its IUPAC name is (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]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]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194188
Molecular FormulaC20H25F3N8O2
Molecular Weight466.47 g/mol
Exact Mass466.21
IUPAC Name(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCOC(C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(Nc4cnc(C(F)(F)F)cn4)C3)nc2N1C
InChIInChI=1S/C20H25F3N8O2/c1-9-15-17(31(3)16(10(2)33-4)18(32)29-15)30-19(26-9)28-12-5-11(6-12)27-14-8-24-13(7-25-14)20(21,22)23/h7-8,10-12,16H,5-6H2,1-4H3,(H,25,27)(H,29,32)(H,26,28,30)/t10?,11?,12?,16-/m0/s1
InChIKeyBLOAABCEYIPNFO-JPXVRXATSA-N
XLogP2.44
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]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]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194188) is (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]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]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]cyclobutyl]amino]-5,7-dihydropteridin-6-one is COC(C)[C@H]1C(=O)Nc2c(C)nc(NC3CC(Nc4cnc(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]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is BLOAABCEYIPNFO-JPXVRXATSA-N. The full InChI is InChI=1S/C20H25F3N8O2/c1-9-15-17(31(3)16(10(2)33-4)18(32)29-15)30-19(26-9)28-12-5-11(6-12)27-14-8-24-13(7-25-14)20(21,22)23/h7-8,10-12,16H,5-6H2,1-4H3,(H,25,27)(H,29,32)(H,26,28,30)/t10?,11?,12?,16-/m0/s1.
What are the key properties of (7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 466.47 g/mol, XLogP of 2.44, 6 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]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).