4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one

C20H22F3N5OS — CID 153355507

IUPAC4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one
SMILESCc1nc(NC2CC(Sc3ccc(C(F)(F)F)cc3)C2)nc2c1N(C)C(=O)CN2C
InChIInChI=1S/C20H22F3N5OS/c1-11-17-18(27(2)10-16(29)28(17)3)26-19(24-11)25-13-8-15(9-13)30-14-6-4-12(5-7-14)20(21,22)23/h4-7,13,15H,8-10H2,1-3H3,(H,24,25,26)
InChIKeyUWIBREHWRFWGNY-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.95
Rot. Bonds4

About 4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one

4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one (PubChem CID 153355507) has the molecular formula C20H22F3N5OS and a molecular weight of 437.49 g/mol. Its IUPAC name is 4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one.

Molecular Properties

Compound Name4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one
PubChem CID153355507
Molecular FormulaC20H22F3N5OS
Molecular Weight437.49 g/mol
Exact Mass437.15
IUPAC Name4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one
SMILESCc1nc(NC2CC(Sc3ccc(C(F)(F)F)cc3)C2)nc2c1N(C)C(=O)CN2C
InChIInChI=1S/C20H22F3N5OS/c1-11-17-18(27(2)10-16(29)28(17)3)26-19(24-11)25-13-8-15(9-13)30-14-6-4-12(5-7-14)20(21,22)23/h4-7,13,15H,8-10H2,1-3H3,(H,24,25,26)
InChIKeyUWIBREHWRFWGNY-UHFFFAOYSA-N
XLogP3.95
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one?
The IUPAC name of 4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one (CID 153355507) is 4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one.
What is the SMILES notation for 4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one?
The canonical SMILES for 4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one is Cc1nc(NC2CC(Sc3ccc(C(F)(F)F)cc3)C2)nc2c1N(C)C(=O)CN2C.
What is the InChIKey of 4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one?
The InChIKey is UWIBREHWRFWGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5OS/c1-11-17-18(27(2)10-16(29)28(17)3)26-19(24-11)25-13-8-15(9-13)30-14-6-4-12(5-7-14)20(21,22)23/h4-7,13,15H,8-10H2,1-3H3,(H,24,25,26).
What are the key properties of 4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one?
4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one has a molecular weight of 437.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one is sourced from PubChem (CID 153355507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).