4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one

C20H23F3N8O2 — CID 146194239

IUPAC4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one
SMILESCc1nc(NC2CC(Nc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)C1(CCOC1)N2C
InChIInChI=1S/C20H23F3N8O2/c1-10-15-16(31(2)19(17(32)29-15)3-4-33-9-19)30-18(26-10)28-12-5-11(6-12)27-14-8-24-13(7-25-14)20(21,22)23/h7-8,11-12H,3-6,9H2,1-2H3,(H,25,27)(H,29,32)(H,26,28,30)
InChIKeyDNKYECYXOFWMFY-UHFFFAOYSA-N
MW464.45 g/mol
LogP2.20
Rot. Bonds4

About 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one

4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one (PubChem CID 146194239) has the molecular formula C20H23F3N8O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one.

Molecular Properties

Compound Name4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one
PubChem CID146194239
Molecular FormulaC20H23F3N8O2
Molecular Weight464.45 g/mol
Exact Mass464.19
IUPAC Name4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one
SMILESCc1nc(NC2CC(Nc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)C1(CCOC1)N2C
InChIInChI=1S/C20H23F3N8O2/c1-10-15-16(31(2)19(17(32)29-15)3-4-33-9-19)30-18(26-10)28-12-5-11(6-12)27-14-8-24-13(7-25-14)20(21,22)23/h7-8,11-12H,3-6,9H2,1-2H3,(H,25,27)(H,29,32)(H,26,28,30)
InChIKeyDNKYECYXOFWMFY-UHFFFAOYSA-N
XLogP2.20
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one?
The IUPAC name of 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one (CID 146194239) is 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one.
What is the SMILES notation for 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one?
The canonical SMILES for 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one is Cc1nc(NC2CC(Nc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)C1(CCOC1)N2C.
What is the InChIKey of 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one?
The InChIKey is DNKYECYXOFWMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8O2/c1-10-15-16(31(2)19(17(32)29-15)3-4-33-9-19)30-18(26-10)28-12-5-11(6-12)27-14-8-24-13(7-25-14)20(21,22)23/h7-8,11-12H,3-6,9H2,1-2H3,(H,25,27)(H,29,32)(H,26,28,30).
What are the key properties of 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one?
4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one has a molecular weight of 464.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]spiro[5H-pteridine-7,3'-oxolane]-6-one is sourced from PubChem (CID 146194239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).