2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile

C23H22FN9O — CID 66562858

IUPAC2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(NCCN)cc4F)o3)n2)ccn1
InChIInChI=1S/C23H22FN9O/c1-23(2,12-26)18-9-13(5-7-29-18)17-11-30-20(27)19(31-17)22-33-32-21(34-22)15-4-3-14(10-16(15)24)28-8-6-25/h3-5,7,9-11,28H,6,8,25H2,1-2H3,(H2,27,30)
InChIKeyXKCHALCIWAXQFM-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.15
Rot. Bonds7

About 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile

2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 66562858) has the molecular formula C23H22FN9O and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID66562858
Molecular FormulaC23H22FN9O
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(NCCN)cc4F)o3)n2)ccn1
InChIInChI=1S/C23H22FN9O/c1-23(2,12-26)18-9-13(5-7-29-18)17-11-30-20(27)19(31-17)22-33-32-21(34-22)15-4-3-14(10-16(15)24)28-8-6-25/h3-5,7,9-11,28H,6,8,25H2,1-2H3,(H2,27,30)
InChIKeyXKCHALCIWAXQFM-UHFFFAOYSA-N
XLogP3.15
TPSA165.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (CID 66562858) is 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(NCCN)cc4F)o3)n2)ccn1.
What is the InChIKey of 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is XKCHALCIWAXQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN9O/c1-23(2,12-26)18-9-13(5-7-29-18)17-11-30-20(27)19(31-17)22-33-32-21(34-22)15-4-3-14(10-16(15)24)28-8-6-25/h3-5,7,9-11,28H,6,8,25H2,1-2H3,(H2,27,30).
What are the key properties of 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 459.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-6-[5-[4-(2-aminoethylamino)-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 66562858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).