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

C19H23F3N8O — CID 146194515

IUPAC(7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(N(C)c3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H23F3N8O/c1-9-15-16(29(3)10(2)17(31)27-15)28-18(25-9)26-11-5-12(6-11)30(4)14-8-23-13(7-24-14)19(20,21)22/h7-8,10-12H,5-6H2,1-4H3,(H,27,31)(H,25,26,28)/t10-,11?,12?/m0/s1
InChIKeyOVBUJPUOIHGLKD-UNXYVOJBSA-N
MW436.44 g/mol
LogP2.45
Rot. Bonds4

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

(7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194515) has the molecular formula C19H23F3N8O and a molecular weight of 436.44 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194515
Molecular FormulaC19H23F3N8O
Molecular Weight436.44 g/mol
Exact Mass436.19
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(N(C)c3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H23F3N8O/c1-9-15-16(29(3)10(2)17(31)27-15)28-18(25-9)26-11-5-12(6-11)30(4)14-8-23-13(7-24-14)19(20,21)22/h7-8,10-12H,5-6H2,1-4H3,(H,27,31)(H,25,26,28)/t10-,11?,12?/m0/s1
InChIKeyOVBUJPUOIHGLKD-UNXYVOJBSA-N
XLogP2.45
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194515) is (7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(N(C)c3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is OVBUJPUOIHGLKD-UNXYVOJBSA-N. The full InChI is InChI=1S/C19H23F3N8O/c1-9-15-16(29(3)10(2)17(31)27-15)28-18(25-9)26-11-5-12(6-11)30(4)14-8-23-13(7-24-14)19(20,21)22/h7-8,10-12H,5-6H2,1-4H3,(H,27,31)(H,25,26,28)/t10-,11?,12?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 436.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).