2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine

C23H23F3N6OS — CID 166713436

IUPAC2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccnc(Nc2cc(N3CCC4(CCSCC4)C3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C23H23F3N6OS/c24-23(25,26)33-17-3-8-28-18(12-17)29-19-13-20(31-21(30-19)16-2-1-7-27-14-16)32-9-4-22(15-32)5-10-34-11-6-22/h1-3,7-8,12-14H,4-6,9-11,15H2,(H,28,29,30,31)
InChIKeyFXPFIJLSWJQAGV-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.30
Rot. Bonds5

About 2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine

2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 166713436) has the molecular formula C23H23F3N6OS and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine
PubChem CID166713436
Molecular FormulaC23H23F3N6OS
Molecular Weight488.54 g/mol
Exact Mass488.16
IUPAC Name2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccnc(Nc2cc(N3CCC4(CCSCC4)C3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C23H23F3N6OS/c24-23(25,26)33-17-3-8-28-18(12-17)29-19-13-20(31-21(30-19)16-2-1-7-27-14-16)32-9-4-22(15-32)5-10-34-11-6-22/h1-3,7-8,12-14H,4-6,9-11,15H2,(H,28,29,30,31)
InChIKeyFXPFIJLSWJQAGV-UHFFFAOYSA-N
XLogP5.30
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine (CID 166713436) is 2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine is FC(F)(F)Oc1ccnc(Nc2cc(N3CCC4(CCSCC4)C3)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is FXPFIJLSWJQAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6OS/c24-23(25,26)33-17-3-8-28-18(12-17)29-19-13-20(31-21(30-19)16-2-1-7-27-14-16)32-9-4-22(15-32)5-10-34-11-6-22/h1-3,7-8,12-14H,4-6,9-11,15H2,(H,28,29,30,31).
What are the key properties of 2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine?
2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 488.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-6-(8-thia-2-azaspiro[4.5]decan-2-yl)-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 166713436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).