(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one

C19H22F3N7O2 — CID 146195517

IUPAC(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C19H22F3N7O2/c1-4-13-16(30)27-14-9(2)25-18(28-15(14)29(13)3)26-10-5-11(6-10)31-12-7-23-17(24-8-12)19(20,21)22/h7-8,10-11,13H,4-6H2,1-3H3,(H,27,30)(H,25,26,28)/t10?,11?,13-/m0/s1
InChIKeyXXHFLVDZPHXWJK-XIVSLSHWSA-N
MW437.43 g/mol
LogP2.78
Rot. Bonds5

About (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one

(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146195517) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146195517
Molecular FormulaC19H22F3N7O2
Molecular Weight437.43 g/mol
Exact Mass437.18
IUPAC Name(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C
InChIInChI=1S/C19H22F3N7O2/c1-4-13-16(30)27-14-9(2)25-18(28-15(14)29(13)3)26-10-5-11(6-10)31-12-7-23-17(24-8-12)19(20,21)22/h7-8,10-11,13H,4-6H2,1-3H3,(H,27,30)(H,25,26,28)/t10?,11?,13-/m0/s1
InChIKeyXXHFLVDZPHXWJK-XIVSLSHWSA-N
XLogP2.78
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7S)-2-[[3-(5-fluoropyrimidin-2-yl)oxycyclobutyl]amino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 146194158
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194187
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194188
(7S)-2-[[3-(5-fluoropyrimidin-2-yl)oxycyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146194521
(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one
CID 146194524
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194704
(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
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194781
(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194864
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194889
4,8-Dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194890
7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one
CID 146195114

Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146195517) is (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one is CC[C@H]1C(=O)Nc2c(C)nc(NC3CC(Oc4cnc(C(F)(F)F)nc4)C3)nc2N1C.
What is the InChIKey of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is XXHFLVDZPHXWJK-XIVSLSHWSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-4-13-16(30)27-14-9(2)25-18(28-15(14)29(13)3)26-10-5-11(6-10)31-12-7-23-17(24-8-12)19(20,21)22/h7-8,10-11,13H,4-6H2,1-3H3,(H,27,30)(H,25,26,28)/t10?,11?,13-/m0/s1.
What are the key properties of (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 437.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).