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2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol

C20H20BrF2N5O — CID 155788243

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)c(F)c2F)CC1
InChIInChI=1S/C20H20BrF2N5O/c21-14-3-1-2-13-12-24-20(26-19(13)14)25-15-4-5-16(18(23)17(15)22)28-8-6-27(7-9-28)10-11-29/h1-5,12,29H,6-11H2,(H,24,25,26)
InChIKeyDAGITLIKUFJTHZ-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.53
Rot. Bonds5

About 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol

2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol (PubChem CID 155788243) has the molecular formula C20H20BrF2N5O and a molecular weight of 464.31 g/mol. Its IUPAC name is 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol
PubChem CID155788243
Molecular FormulaC20H20BrF2N5O
Molecular Weight464.31 g/mol
Exact Mass463.08
IUPAC Name2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)c(F)c2F)CC1
InChIInChI=1S/C20H20BrF2N5O/c21-14-3-1-2-13-12-24-20(26-19(13)14)25-15-4-5-16(18(23)17(15)22)28-8-6-27(7-9-28)10-11-29/h1-5,12,29H,6-11H2,(H,24,25,26)
InChIKeyDAGITLIKUFJTHZ-UHFFFAOYSA-N
XLogP3.53
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol (CID 155788243) is 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol is OCCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)c(F)c2F)CC1.
What is the InChIKey of 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol?
The InChIKey is DAGITLIKUFJTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2N5O/c21-14-3-1-2-13-12-24-20(26-19(13)14)25-15-4-5-16(18(23)17(15)22)28-8-6-27(7-9-28)10-11-29/h1-5,12,29H,6-11H2,(H,24,25,26).
What are the key properties of 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol?
2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol has a molecular weight of 464.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(8-bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 155788243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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