4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid

C20H23BrFN5O4 — CID 174199953

IUPAC4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CCCC1COc1nc(N2CCN(C(=O)O)CC2)c2cc(C=O)c(Br)c(F)c2n1
InChIInChI=1S/C20H23BrFN5O4/c1-25-4-2-3-13(25)11-31-19-23-17-14(9-12(10-28)15(21)16(17)22)18(24-19)26-5-7-27(8-6-26)20(29)30/h9-10,13H,2-8,11H2,1H3,(H,29,30)
InChIKeyNQCLXWRQOXQFDO-UHFFFAOYSA-N
MW496.34 g/mol
LogP2.62
Rot. Bonds5

About 4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid

4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 174199953) has the molecular formula C20H23BrFN5O4 and a molecular weight of 496.34 g/mol. Its IUPAC name is 4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID174199953
Molecular FormulaC20H23BrFN5O4
Molecular Weight496.34 g/mol
Exact Mass495.09
IUPAC Name4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CCCC1COc1nc(N2CCN(C(=O)O)CC2)c2cc(C=O)c(Br)c(F)c2n1
InChIInChI=1S/C20H23BrFN5O4/c1-25-4-2-3-13(25)11-31-19-23-17-14(9-12(10-28)15(21)16(17)22)18(24-19)26-5-7-27(8-6-26)20(29)30/h9-10,13H,2-8,11H2,1H3,(H,29,30)
InChIKeyNQCLXWRQOXQFDO-UHFFFAOYSA-N
XLogP2.62
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174158210
7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 146597978
[4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid
CID 171753969
4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175100532
4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid
CID 174238315
4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 155211227
(3S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 155211103
7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
CID 146598000
1-[4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167139999
4-[4-bromo-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid
CID 174234411
4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid
CID 174234374
1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166028374

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid (CID 174199953) is 4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid is CN1CCCC1COc1nc(N2CCN(C(=O)O)CC2)c2cc(C=O)c(Br)c(F)c2n1.
What is the InChIKey of 4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is NQCLXWRQOXQFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN5O4/c1-25-4-2-3-13(25)11-31-19-23-17-14(9-12(10-28)15(21)16(17)22)18(24-19)26-5-7-27(8-6-26)20(29)30/h9-10,13H,2-8,11H2,1H3,(H,29,30).
What are the key properties of 4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 496.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174199953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).