(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine

C23H23FN6O — CID 134515127

IUPAC(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine
SMILESC[C@@H](CNCc1ccc(-c2nnco2)cc1)NCc1ccc(-c2ncc(F)cn2)cc1
InChIInChI=1S/C23H23FN6O/c1-16(10-25-11-17-4-8-20(9-5-17)23-30-29-15-31-23)26-12-18-2-6-19(7-3-18)22-27-13-21(24)14-28-22/h2-9,13-16,25-26H,10-12H2,1H3/t16-/m0/s1
InChIKeyRATNBMDBOBLLKD-INIZCTEOSA-N
MW418.48 g/mol
LogP3.60
Rot. Bonds9

About (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine

(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine (PubChem CID 134515127) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine
PubChem CID134515127
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine
SMILESC[C@@H](CNCc1ccc(-c2nnco2)cc1)NCc1ccc(-c2ncc(F)cn2)cc1
InChIInChI=1S/C23H23FN6O/c1-16(10-25-11-17-4-8-20(9-5-17)23-30-29-15-31-23)26-12-18-2-6-19(7-3-18)22-27-13-21(24)14-28-22/h2-9,13-16,25-26H,10-12H2,1H3/t16-/m0/s1
InChIKeyRATNBMDBOBLLKD-INIZCTEOSA-N
XLogP3.60
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine?
The IUPAC name of (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine (CID 134515127) is (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine is C[C@@H](CNCc1ccc(-c2nnco2)cc1)NCc1ccc(-c2ncc(F)cn2)cc1.
What is the InChIKey of (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine?
The InChIKey is RATNBMDBOBLLKD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-16(10-25-11-17-4-8-20(9-5-17)23-30-29-15-31-23)26-12-18-2-6-19(7-3-18)22-27-13-21(24)14-28-22/h2-9,13-16,25-26H,10-12H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine?
(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine has a molecular weight of 418.48 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine is sourced from PubChem (CID 134515127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).