tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate

C18H24F2N6O2 — CID 178181729

IUPACtert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)C(NCc1cc(F)cnc1N)Nc1ncc(F)cc1CN
InChIInChI=1S/C18H24F2N6O2/c1-18(2,3)28-17(27)16(24-7-11-5-13(20)8-23-14(11)22)26-15-10(6-21)4-12(19)9-25-15/h4-5,8-9,16,24H,6-7,21H2,1-3H3,(H2,22,23)(H,25,26)
InChIKeyIEJPAEDWJCUUTC-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.67
Rot. Bonds7

About tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate

tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate (PubChem CID 178181729) has the molecular formula C18H24F2N6O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate
PubChem CID178181729
Molecular FormulaC18H24F2N6O2
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Nametert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)C(NCc1cc(F)cnc1N)Nc1ncc(F)cc1CN
InChIInChI=1S/C18H24F2N6O2/c1-18(2,3)28-17(27)16(24-7-11-5-13(20)8-23-14(11)22)26-15-10(6-21)4-12(19)9-25-15/h4-5,8-9,16,24H,6-7,21H2,1-3H3,(H2,22,23)(H,25,26)
InChIKeyIEJPAEDWJCUUTC-UHFFFAOYSA-N
XLogP1.67
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate (CID 178181729) is tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate is CC(C)(C)OC(=O)C(NCc1cc(F)cnc1N)Nc1ncc(F)cc1CN.
What is the InChIKey of tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate?
The InChIKey is IEJPAEDWJCUUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6O2/c1-18(2,3)28-17(27)16(24-7-11-5-13(20)8-23-14(11)22)26-15-10(6-21)4-12(19)9-25-15/h4-5,8-9,16,24H,6-7,21H2,1-3H3,(H2,22,23)(H,25,26).
What are the key properties of tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate?
tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate has a molecular weight of 394.43 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]-2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]amino]acetate is sourced from PubChem (CID 178181729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).