4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid

C21H24BrN5O4 — CID 174238315

IUPAC4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid
SMILESCN1CCCC1COc1nc(N2CCN(C(=O)O)CC2)c2c(cc(Br)c3ccoc32)n1
InChIInChI=1S/C21H24BrN5O4/c1-25-5-2-3-13(25)12-31-20-23-16-11-15(22)14-4-10-30-18(14)17(16)19(24-20)26-6-8-27(9-7-26)21(28)29/h4,10-11,13H,2-3,5-9,12H2,1H3,(H,28,29)
InChIKeyNWSXIXCKDVKGHI-UHFFFAOYSA-N
MW490.36 g/mol
LogP3.41
Rot. Bonds4

About 4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid

4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid (PubChem CID 174238315) has the molecular formula C21H24BrN5O4 and a molecular weight of 490.36 g/mol. Its IUPAC name is 4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid
PubChem CID174238315
Molecular FormulaC21H24BrN5O4
Molecular Weight490.36 g/mol
Exact Mass489.10
IUPAC Name4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid
SMILESCN1CCCC1COc1nc(N2CCN(C(=O)O)CC2)c2c(cc(Br)c3ccoc32)n1
InChIInChI=1S/C21H24BrN5O4/c1-25-5-2-3-13(25)12-31-20-23-16-11-15(22)14-4-10-30-18(14)17(16)19(24-20)26-6-8-27(9-7-26)21(28)29/h4,10-11,13H,2-3,5-9,12H2,1H3,(H,28,29)
InChIKeyNWSXIXCKDVKGHI-UHFFFAOYSA-N
XLogP3.41
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174199953
tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate
CID 171582481
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-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 175930542
4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175100532
1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 171582457
2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 171582345
2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 174237369
2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
CID 171582380
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid (CID 174238315) is 4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid is CN1CCCC1COc1nc(N2CCN(C(=O)O)CC2)c2c(cc(Br)c3ccoc32)n1.
What is the InChIKey of 4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid?
The InChIKey is NWSXIXCKDVKGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4/c1-25-5-2-3-13(25)12-31-20-23-16-11-15(22)14-4-10-30-18(14)17(16)19(24-20)26-6-8-27(9-7-26)21(28)29/h4,10-11,13H,2-3,5-9,12H2,1H3,(H,28,29).
What are the key properties of 4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid?
4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid has a molecular weight of 490.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174238315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).