8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C20H27FN8 — CID 167294952

IUPAC8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESC=Nn1c(C(C)c2cnc(N(C)C)n3ncnc23)c(F)cc(C(C)(C)C)/c1=N\C
InChIInChI=1S/C20H27FN8/c1-12(13-10-24-19(27(7)8)29-17(13)25-11-26-29)16-15(21)9-14(20(2,3)4)18(22-5)28(16)23-6/h9-12H,6H2,1-5,7-8H3/b22-18+
InChIKeyGYAQFQICFPHHPO-RELWKKBWSA-N
MW398.49 g/mol
LogP2.57
Rot. Bonds4

About 8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 167294952) has the molecular formula C20H27FN8 and a molecular weight of 398.49 g/mol. Its IUPAC name is 8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID167294952
Molecular FormulaC20H27FN8
Molecular Weight398.49 g/mol
Exact Mass398.23
IUPAC Name8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESC=Nn1c(C(C)c2cnc(N(C)C)n3ncnc23)c(F)cc(C(C)(C)C)/c1=N\C
InChIInChI=1S/C20H27FN8/c1-12(13-10-24-19(27(7)8)29-17(13)25-11-26-29)16-15(21)9-14(20(2,3)4)18(22-5)28(16)23-6/h9-12H,6H2,1-5,7-8H3/b22-18+
InChIKeyGYAQFQICFPHHPO-RELWKKBWSA-N
XLogP2.57
TPSA75.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 167294952) is 8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is C=Nn1c(C(C)c2cnc(N(C)C)n3ncnc23)c(F)cc(C(C)(C)C)/c1=N\C.
What is the InChIKey of 8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is GYAQFQICFPHHPO-RELWKKBWSA-N. The full InChI is InChI=1S/C20H27FN8/c1-12(13-10-24-19(27(7)8)29-17(13)25-11-26-29)16-15(21)9-14(20(2,3)4)18(22-5)28(16)23-6/h9-12H,6H2,1-5,7-8H3/b22-18+.
What are the key properties of 8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 398.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[5-tert-butyl-3-fluoro-1-(methylideneamino)-6-methylimino-2-pyridinyl]ethyl]-N,N-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 167294952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).