1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one

C22H20FN5OS — CID 54324576

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(Cc4cc5ccc(F)cc5s4)CC3=O)ccc12
InChIInChI=1S/C22H20FN5OS/c23-16-3-2-15-8-17(30-20(15)9-16)11-27-5-6-28(21(29)12-27)10-14-1-4-18-19(7-14)25-13-26-22(18)24/h1-4,7-9,13H,5-6,10-12H2,(H2,24,25,26)
InChIKeySTZUOWDKZKRXOP-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.41
Rot. Bonds4

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one (PubChem CID 54324576) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one
PubChem CID54324576
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(Cc4cc5ccc(F)cc5s4)CC3=O)ccc12
InChIInChI=1S/C22H20FN5OS/c23-16-3-2-15-8-17(30-20(15)9-16)11-27-5-6-28(21(29)12-27)10-14-1-4-18-19(7-14)25-13-26-22(18)24/h1-4,7-9,13H,5-6,10-12H2,(H2,24,25,26)
InChIKeySTZUOWDKZKRXOP-UHFFFAOYSA-N
XLogP3.41
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one (CID 54324576) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(Cc4cc5ccc(F)cc5s4)CC3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The InChIKey is STZUOWDKZKRXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c23-16-3-2-15-8-17(30-20(15)9-16)11-27-5-6-28(21(29)12-27)10-14-1-4-18-19(7-14)25-13-26-22(18)24/h1-4,7-9,13H,5-6,10-12H2,(H2,24,25,26).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one has a molecular weight of 421.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 54324576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).