3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile

C23H18FN5S — CID 69320990

IUPAC3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile
SMILESCC(C)(C)Nc1c(-c2ccc(C#Cc3cc(C#N)ccc3F)s2)nc2cnccn12
InChIInChI=1S/C23H18FN5S/c1-23(2,3)28-22-21(27-20-14-26-10-11-29(20)22)19-9-7-17(30-19)6-5-16-12-15(13-25)4-8-18(16)24/h4,7-12,14,28H,1-3H3
InChIKeyBMUNOLNUDXOUQE-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.08
Rot. Bonds2

About 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile

3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile (PubChem CID 69320990) has the molecular formula C23H18FN5S and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile
PubChem CID69320990
Molecular FormulaC23H18FN5S
Molecular Weight415.50 g/mol
Exact Mass415.13
IUPAC Name3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile
SMILESCC(C)(C)Nc1c(-c2ccc(C#Cc3cc(C#N)ccc3F)s2)nc2cnccn12
InChIInChI=1S/C23H18FN5S/c1-23(2,3)28-22-21(27-20-14-26-10-11-29(20)22)19-9-7-17(30-19)6-5-16-12-15(13-25)4-8-18(16)24/h4,7-12,14,28H,1-3H3
InChIKeyBMUNOLNUDXOUQE-UHFFFAOYSA-N
XLogP5.08
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile (CID 69320990) is 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile is CC(C)(C)Nc1c(-c2ccc(C#Cc3cc(C#N)ccc3F)s2)nc2cnccn12.
What is the InChIKey of 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile?
The InChIKey is BMUNOLNUDXOUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5S/c1-23(2,3)28-22-21(27-20-14-26-10-11-29(20)22)19-9-7-17(30-19)6-5-16-12-15(13-25)4-8-18(16)24/h4,7-12,14,28H,1-3H3.
What are the key properties of 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile?
3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile has a molecular weight of 415.50 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile is sourced from PubChem (CID 69320990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).