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

C22H27BrFN5O3 — CID 174158210

IUPAC4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)O)CC2)c2cc(C3CC3)c(Br)c(F)c2n1
InChIInChI=1S/C22H27BrFN5O3/c1-27-6-2-3-14(27)12-32-21-25-19-16(11-15(13-4-5-13)17(23)18(19)24)20(26-21)28-7-9-29(10-8-28)22(30)31/h11,13-14H,2-10,12H2,1H3,(H,30,31)/t14-/m0/s1
InChIKeyQXSPEBBNSOTJBQ-AWEZNQCLSA-N
MW508.39 g/mol
LogP3.68
Rot. Bonds5

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

4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 174158210) has the molecular formula C22H27BrFN5O3 and a molecular weight of 508.39 g/mol. Its IUPAC name is 4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID174158210
Molecular FormulaC22H27BrFN5O3
Molecular Weight508.39 g/mol
Exact Mass507.13
IUPAC Name4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)O)CC2)c2cc(C3CC3)c(Br)c(F)c2n1
InChIInChI=1S/C22H27BrFN5O3/c1-27-6-2-3-14(27)12-32-21-25-19-16(11-15(13-4-5-13)17(23)18(19)24)20(26-21)28-7-9-29(10-8-28)22(30)31/h11,13-14H,2-10,12H2,1H3,(H,30,31)/t14-/m0/s1
InChIKeyQXSPEBBNSOTJBQ-AWEZNQCLSA-N
XLogP3.68
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174199953
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-[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
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
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
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-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
tert-butyl 4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 167140000

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid (CID 174158210) is 4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)O)CC2)c2cc(C3CC3)c(Br)c(F)c2n1.
What is the InChIKey of 4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is QXSPEBBNSOTJBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27BrFN5O3/c1-27-6-2-3-14(27)12-32-21-25-19-16(11-15(13-4-5-13)17(23)18(19)24)20(26-21)28-7-9-29(10-8-28)22(30)31/h11,13-14H,2-10,12H2,1H3,(H,30,31)/t14-/m0/s1.
What are the key properties of 4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 508.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174158210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).