[8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid

C20H25F3N4O3S — CID 167763651

IUPAC[8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCSc1ccc2ncnc(N3CCC4(CC3)COC(CN)C4)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-24-14-2-3-16-15(8-14)17(21-12-20-16)22-6-4-18(5-7-22)9-13(10-19)23-11-18;3-2(4,5)1(6)7/h2-3,8,12-13H,4-7,9-11,19H2,1H3;(H,6,7)
InChIKeyHKGFYSMJEHOJID-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.32
Rot. Bonds3

About [8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid

[8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 167763651) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is [8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID167763651
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name[8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCSc1ccc2ncnc(N3CCC4(CC3)COC(CN)C4)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-24-14-2-3-16-15(8-14)17(21-12-20-16)22-6-4-18(5-7-22)9-13(10-19)23-11-18;3-2(4,5)1(6)7/h2-3,8,12-13H,4-7,9-11,19H2,1H3;(H,6,7)
InChIKeyHKGFYSMJEHOJID-UHFFFAOYSA-N
XLogP3.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid (CID 167763651) is [8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid is CSc1ccc2ncnc(N3CCC4(CC3)COC(CN)C4)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of [8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is HKGFYSMJEHOJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c1-24-14-2-3-16-15(8-14)17(21-12-20-16)22-6-4-18(5-7-22)9-13(10-19)23-11-18;3-2(4,5)1(6)7/h2-3,8,12-13H,4-7,9-11,19H2,1H3;(H,6,7).
What are the key properties of [8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid?
[8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 458.51 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(6-methylsulfanylquinazolin-4-yl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167763651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).