2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C18H22FN5O — CID 56816091

IUPAC2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2ncnc3cccc(F)c23)CC1)N1CCCC1
InChIInChI=1S/C18H22FN5O/c19-14-4-3-5-15-17(14)18(21-13-20-15)24-10-8-22(9-11-24)12-16(25)23-6-1-2-7-23/h3-5,13H,1-2,6-12H2
InChIKeyANKWXBOBXUYLSM-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.51
Rot. Bonds3

About 2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 56816091) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID56816091
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2ncnc3cccc(F)c23)CC1)N1CCCC1
InChIInChI=1S/C18H22FN5O/c19-14-4-3-5-15-17(14)18(21-13-20-15)24-10-8-22(9-11-24)12-16(25)23-6-1-2-7-23/h3-5,13H,1-2,6-12H2
InChIKeyANKWXBOBXUYLSM-UHFFFAOYSA-N
XLogP1.51
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 56816091) is 2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(c2ncnc3cccc(F)c23)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ANKWXBOBXUYLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c19-14-4-3-5-15-17(14)18(21-13-20-15)24-10-8-22(9-11-24)12-16(25)23-6-1-2-7-23/h3-5,13H,1-2,6-12H2.
What are the key properties of 2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 343.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 56816091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).