[4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone

C21H21FN4O2S — CID 87512322

IUPAC[4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone
SMILESNc1nc(OCCF)c2cc(-c3ccc(C(=O)N4CCSCC4)cc3)ccc2n1
InChIInChI=1S/C21H21FN4O2S/c22-7-10-28-19-17-13-16(5-6-18(17)24-21(23)25-19)14-1-3-15(4-2-14)20(27)26-8-11-29-12-9-26/h1-6,13H,7-12H2,(H2,23,24,25)
InChIKeySKBXGDLIRSSGPO-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.42
Rot. Bonds5

About [4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone

[4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 87512322) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone
PubChem CID87512322
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name[4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone
SMILESNc1nc(OCCF)c2cc(-c3ccc(C(=O)N4CCSCC4)cc3)ccc2n1
InChIInChI=1S/C21H21FN4O2S/c22-7-10-28-19-17-13-16(5-6-18(17)24-21(23)25-19)14-1-3-15(4-2-14)20(27)26-8-11-29-12-9-26/h1-6,13H,7-12H2,(H2,23,24,25)
InChIKeySKBXGDLIRSSGPO-UHFFFAOYSA-N
XLogP3.42
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone (CID 87512322) is [4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone is Nc1nc(OCCF)c2cc(-c3ccc(C(=O)N4CCSCC4)cc3)ccc2n1.
What is the InChIKey of [4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is SKBXGDLIRSSGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-7-10-28-19-17-13-16(5-6-18(17)24-21(23)25-19)14-1-3-15(4-2-14)20(27)26-8-11-29-12-9-26/h1-6,13H,7-12H2,(H2,23,24,25).
What are the key properties of [4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone?
[4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 412.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(2-fluoroethoxy)quinazolin-6-yl]phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 87512322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).